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Cr2(PO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-935592 · Space group: P-1 (#2)

Basic Information

Formula
Cr2(PO4)3
MP-ID
mp-935592
Elements
3
Sites
34
Density
2.9691
g/cm³
Volume
435.02
ų
Cell a
8.3357
Å
Cell b
8.3395
Å
Cell c
8.6600
Å
α Angle
118.52
°
β Angle
90.10
°
γ Angle
119.94
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.70 6.0262 100.0 (0,1,0)
14.75 6.0059 3.3 (1,0,-1)
14.77 5.9960 33.0 (1,-1,1)
20.46 4.3403 41.7 (1,-1,-1)
20.48 4.3362 20.0 (1,0,1)
21.29 4.1726 20.4 (1,1,-1)
21.31 4.1697 42.0 (1,-2,1)
21.32 4.1679 44.5 (2,-1,0)
24.60 3.6193 35.6 (1,-2,0)
24.60 3.6189 7.7 (1,1,0)
24.65 3.6121 16.4 (2,-1,-1)
24.66 3.6107 11.7 (0,0,2)
24.68 3.6075 33.9 (2,-1,1)
24.68 3.6069 33.0 (1,1,-2)
24.71 3.6027 18.5 (1,-2,2)
26.00 3.4277 17.0 (2,0,0)
26.04 3.4222 76.2 (0,2,-2)
29.65 3.0131 3.3 (0,2,0)
29.75 3.0030 1.4 (2,0,-2)
29.80 2.9980 35.1 (2,-2,2)
32.25 2.7762 1.6 (2,0,1)
32.34 2.7678 4.8 (0,2,-3)
32.72 2.7367 7.3 (1,-2,-1)
32.74 2.7356 12.4 (1,1,1)
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Energy Properties

Formation Energy/atom
1.67402
eV/atom
Energy/atom
-3.90998
eV/atom
Energy above Hull
4.0501
eV/atom
Uncorrected Energy
-3.5612
eV/atom
Volume/atom
12.79
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.9867
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.016060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.706
Element Family
Metalloid-Nonmetal
Solute Fraction
0.294
Interstitial Fraction
0.176

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8037
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6823
J/mol·K
Ω Parameter
8.1732
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.492%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6809
smaller = more stable mixing
VEC
4.412
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.287
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7316
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.457
Family
Interstitial Alloy
Matrix Element
O · 0.706

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-935592
Reference Citation

The crystal structure and related material properties of Cr2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-935592, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33571300
_cell_length_b   8.33945135
_cell_length_c   8.65998755
_cell_angle_alpha   118.51889369
_cell_angle_beta   90.09517337
_cell_angle_gamma   119.93858602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2(PO4)3
_chemical_formula_sum   'Cr4 P6 O24'
_cell_volume   435.01681886
_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
  Cr  Cr0  1  0.77378400  0.92125100  0.43420900  1.0
  Cr  Cr1  1  0.70715100  0.06299800  0.07714500  1.0
  Cr  Cr2  1  0.29284900  0.93700200  0.92285500  1.0
  Cr  Cr3  1  0.22621600  0.07874900  0.56579100  1.0
  P  P4  1  0.02815900  0.77583700  0.25227400  1.0
  P  P5  1  0.25975600  0.79014800  0.74642700  1.0
  P  P6  1  0.74024400  0.20985200  0.25357300  1.0
  P  P7  1  0.97184100  0.22416300  0.74772600  1.0
  P  P8  1  0.52920600  0.49755900  0.75212100  1.0
  P  P9  1  0.47079400  0.50244100  0.24787900  1.0
  O  O10  1  0.44000400  0.67252200  0.23352300  1.0
  O  O11  1  0.64684700  0.64639300  0.59522200  1.0
  O  O12  1  0.23469200  0.26212400  0.28607700  1.0
  O  O13  1  0.05604200  0.10721900  0.70550500  1.0
  O  O14  1  0.35315300  0.35360700  0.40477800  1.0
  O  O15  1  0.76530800  0.73787600  0.71392300  1.0
  O  O16  1  0.94395800  0.89278100  0.29449500  1.0
  O  O17  1  0.21331300  0.92570100  0.07459600  1.0
  O  O18  1  0.68854900  0.41935300  0.41429300  1.0
  O  O19  1  0.10928900  0.80971300  0.72303300  1.0
  O  O20  1  0.86385500  0.73734200  0.06167800  1.0
  O  O21  1  0.28163200  0.87149300  0.22242000  1.0
  O  O22  1  0.37956400  0.96778800  0.76597500  1.0
  O  O23  1  0.95627500  0.44719300  0.92318700  1.0
  O  O24  1  0.31145100  0.58064700  0.58570700  1.0
  O  O25  1  0.59861900  0.94449800  0.57593100  1.0
  O  O26  1  0.40138100  0.05550200  0.42406900  1.0
  O  O27  1  0.55999600  0.32747800  0.76647700  1.0
  O  O28  1  0.04372500  0.55280700  0.07681300  1.0
  O  O29  1  0.62043600  0.03221200  0.23402500  1.0
  O  O30  1  0.71836800  0.12850700  0.77758000  1.0
  O  O31  1  0.13614500  0.26265800  0.93832200  1.0
  O  O32  1  0.89071100  0.19028700  0.27696700  1.0
  O  O33  1  0.78668700  0.07429900  0.92540400  1.0
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