CaCr2(PO5)2

High-Entropy Materials HEA

MP-ID: mp-1044241 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

CaCr2(PO5)2

MP-ID

mp-1044241

Elements

Sites

Density

3.5991

g/cm³

Volume

337.73

Å³

Cell a

9.8865

Cell b

8.7677

Cell c

6.8686

α Angle

77.38

β Angle

59.93

γ Angle

42.69

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
15.42	5.7470	14.9	(1,0,0)
18.84	4.7096	11.7	(2,1,1)
22.07	4.0270	28.0	(2,1,0)
22.27	3.9912	6.9	(2,2,0)
26.60	3.3509	73.7	(2,0,1)
27.00	3.3019	10.6	(1,0,-1)
28.99	3.0800	47.8	(1,-1,0)
30.65	2.9165	1.7	(2,0,2)
31.04	2.8814	44.7	(3,1,1)
31.12	2.8735	52.8	(2,0,0)
31.56	2.8348	100.0	(3,2,0)
36.86	2.4384	30.5	(3,1,0)
37.14	2.4208	4.4	(4,3,1)
38.22	2.3548	4.9	(4,2,2)
38.44	2.3419	3.8	(1,-1,-1)
38.54	2.3362	3.8	(4,2,1)
41.03	2.1999	15.8	(3,0,2)
41.30	2.1859	12.0	(3,0,1)
42.12	2.1454	5.3	(3,2,-1)
44.19	2.0498	13.4	(4,1,2)
44.49	2.0365	3.5	(2,-1,0)
45.02	2.0135	22.6	(4,2,0)
45.45	1.9956	13.0	(4,4,0)
47.46	1.9157	16.1	(3,0,0)

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Energy Properties

Formation Energy/atom

-2.59904

eV/atom

Energy/atom

-8.04052

eV/atom

Energy above Hull

0.0342

eV/atom

Uncorrected Energy

-7.3160

eV/atom

Volume/atom

11.26

Å³

c/a Ratio

0.6948

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9991

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.023680

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

1.3989

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.878%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8406

smaller = more stable mixing

VEC

4.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.607

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7128

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkvo aaadzfij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044241

Reference Citation

The crystal structure and related material properties of CaCr2(PO5)2 were obtained from the Materials Project database (MP-ID: mp-1044241, 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

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Raw CIF Data

# generated using pymatgen
data_CaCr2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88648237
_cell_length_b   8.76764937
_cell_length_c   6.86859664
_cell_angle_alpha   77.38393399
_cell_angle_beta   59.93069579
_cell_angle_gamma   42.68537022
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2(PO5)2
_chemical_formula_sum   'Ca2 Cr4 P4 O20'
_cell_volume   337.73414895
_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  0.25000000  0.25000000  0.25000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr2  1  0.62500000  0.62500000  0.12500000  1.0
  Cr  Cr3  1  0.62500000  0.12500000  0.62500000  1.0
  Cr  Cr4  1  0.62500000  0.62500000  0.62500000  1.0
  Cr  Cr5  1  0.12500000  0.62500000  0.62500000  1.0
  P  P6  1  0.79202300  0.79202300  0.20797700  1.0
  P  P7  1  0.45797700  0.45797700  0.04202300  1.0
  P  P8  1  0.20797700  0.20797700  0.79202300  1.0
  P  P9  1  0.04202300  0.04202300  0.45797700  1.0
  O  O10  1  0.97079900  0.32959500  0.00657900  1.0
  O  O11  1  0.41392600  0.41392600  0.58607400  1.0
  O  O12  1  0.89468000  0.07451600  0.39100500  1.0
  O  O13  1  0.24342100  0.55697300  0.27920100  1.0
  O  O14  1  0.32959500  0.97079900  0.69302700  1.0
  O  O15  1  0.35532000  0.17548400  0.85899500  1.0
  O  O16  1  0.83607400  0.83607400  0.66392600  1.0
  O  O17  1  0.58607400  0.58607400  0.41392600  1.0
  O  O18  1  0.66392600  0.66392600  0.83607400  1.0
  O  O19  1  0.27920100  0.92040500  0.24342100  1.0
  O  O20  1  0.69302700  0.00657900  0.32959500  1.0
  O  O21  1  0.55697300  0.24342100  0.92040500  1.0
  O  O22  1  0.00657900  0.69302700  0.97079900  1.0
  O  O23  1  0.07451600  0.89468000  0.63979900  1.0
  O  O24  1  0.61020100  0.85899500  0.17548400  1.0
  O  O25  1  0.39100500  0.63979900  0.89468000  1.0
  O  O26  1  0.85899500  0.61020100  0.35532000  1.0
  O  O27  1  0.63979900  0.39100500  0.07451600  1.0
  O  O28  1  0.92040500  0.27920100  0.55697300  1.0
  O  O29  1  0.17548400  0.35532000  0.61020100  1.0

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