Detail information of CaFe2P3HO12

Structure

Basic information

Pretty formulaCaFe2P3HO12
Full formulaCa4Fe8P12H4O48
TagsCalcium diiron(III) bis(phosphate(V)) hydrogenphosphate(V)
Constituent elementsCa; Fe; H; O; P;
Number of elements5
Number of sites76
Volume854.63482 Å3
Density3.40169 g/cm3
Source Materials Project

Space group

Spacegroup Number14
Hermann MauguinP21/c
Hall-P 2ybc
Crystal SystemMonoclinic

Lattice Parameters

a6.456 Å b20.047 Å c6.605 Å
α90.000° β91.275° γ90.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-530.51646 eV -6.98048 eV -2.57475 eV 1.84410 eV 40.00090 eV 0.00549 eV