CaFe2(PO5)2

High-Entropy Materials HEA

MP-ID: mp-1044202 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

CaFe2(PO5)2

MP-ID

mp-1044202

Elements

Sites

Density

3.6499

g/cm³

Volume

340.04

Å³

Cell a

6.9659

Cell b

6.9659

Cell c

8.6445

α Angle

102.91

β Angle

102.91

γ Angle

116.47

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.29	5.7933	24.5	(1,0,-1)
18.79	4.7230	9.3	(1,-1,1)
22.21	4.0021	28.9	(1,0,-2)
22.72	3.9140	7.4	(0,0,2)
26.26	3.3939	87.2	(2,-1,-1)
26.85	3.3209	9.4	(1,1,-2)
28.63	3.1179	55.2	(2,0,-1)
30.18	2.9612	1.2	(2,-2,0)
30.87	2.8966	71.0	(2,0,-2)
30.91	2.8933	63.3	(2,-1,-2)
31.98	2.7983	100.0	(1,0,-3)
36.86	2.4387	20.8	(2,0,-3)
36.86	2.4387	20.8	(2,0,1)
37.67	2.3879	4.6	(1,-1,3)
38.02	2.3669	1.2	(2,1,-2)
38.02	2.3669	3.7	(1,2,-2)
38.11	2.3615	10.0	(2,-2,2)
38.70	2.3267	1.2	(2,-1,-3)
40.43	2.2313	20.8	(3,-2,0)
40.83	2.2102	3.6	(3,-1,-2)
40.83	2.2102	10.8	(3,-1,0)
42.52	2.1261	4.5	(1,1,-4)
43.74	2.0695	19.8	(3,-2,1)
43.94	2.0605	4.9	(3,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.30648

eV/atom

Energy/atom

-7.59023

eV/atom

Energy above Hull

0.1021

eV/atom

Uncorrected Energy

-6.8314

eV/atom

Volume/atom

11.33

Å³

c/a Ratio

1.2410

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9986

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.047050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.133

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9882

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2155

J/mol·K

Ω Parameter

0.5762

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8093

smaller = more stable mixing

VEC

4.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.627

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7128

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachktw aaaeawok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044202

Reference Citation

The crystal structure and related material properties of CaFe2(PO5)2 were obtained from the Materials Project database (MP-ID: mp-1044202, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaFe2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96592660
_cell_length_b   6.96592626
_cell_length_c   8.64451392
_cell_angle_alpha   102.90557717
_cell_angle_beta   102.90557536
_cell_angle_gamma   116.46626020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2(PO5)2
_chemical_formula_sum   'Ca2 Fe4 P4 O20'
_cell_volume   340.04017040
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.49614100  0.99614100  0.50000000  1.0
  Ca  Ca1  1  0.24614100  0.24614100  0.00000000  1.0
  Fe  Fe2  1  0.87097000  0.61943000  0.25065700  1.0
  Fe  Fe3  1  0.36877300  0.62031100  0.74934300  1.0
  Fe  Fe4  1  0.87031100  0.11877300  0.24934300  1.0
  Fe  Fe5  1  0.86943000  0.62097000  0.75065700  1.0
  P  P6  1  0.03761900  0.03745600  0.58491500  1.0
  P  P7  1  0.70270300  0.20254200  0.91508500  1.0
  P  P8  1  0.45254200  0.45270300  0.41508500  1.0
  P  P9  1  0.28745600  0.78761900  0.08491500  1.0
  O  O10  1  0.57292700  0.55095500  0.29786600  1.0
  O  O11  1  0.67166600  0.67325400  0.85529800  1.0
  O  O12  1  0.31249500  0.60305800  0.96695800  1.0
  O  O13  1  0.80095500  0.32292700  0.79786600  1.0
  O  O14  1  0.21596100  0.23607800  0.29705200  1.0
  O  O15  1  0.42538000  0.63671100  0.53155700  1.0
  O  O16  1  0.06636800  0.56795600  0.64470200  1.0
  O  O17  1  0.81795600  0.81636800  0.14470200  1.0
  O  O18  1  0.92325400  0.42166600  0.35529800  1.0
  O  O19  1  0.16890800  0.68902700  0.20294800  1.0
  O  O20  1  0.25309000  0.27506100  0.70213400  1.0
  O  O21  1  0.48607800  0.96596100  0.79705200  1.0
  O  O22  1  0.93902700  0.91890800  0.70294800  1.0
  O  O23  1  0.14382400  0.85515400  0.96844300  1.0
  O  O24  1  0.10515400  0.89382400  0.46844300  1.0
  O  O25  1  0.88671100  0.17538000  0.03155700  1.0
  O  O26  1  0.85305800  0.06249500  0.46695800  1.0
  O  O27  1  0.63610000  0.34553800  0.03304200  1.0
  O  O28  1  0.52506100  0.00309000  0.20213400  1.0
  O  O29  1  0.59553800  0.38610000  0.53304200  1.0

Get direct link