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Cr5(PO4)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-725566 · Space group: P-1 (#2)

Basic Information

Formula
Cr5(PO4)4
MP-ID
mp-725566
Elements
3
Sites
25
Density
3.3614
g/cm³
Volume
316.10
ų
Cell a
8.0935
Å
Cell b
8.3612
Å
Cell c
5.1990
Å
α Angle
91.64
°
β Angle
99.13
°
γ Angle
113.82
°
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
11.63 7.6086 55.1 (0,1,0)
12.17 7.2746 4.7 (1,0,0)
17.37 5.1060 5.8 (0,0,1)
19.29 4.6014 17.1 (1,0,-1)
19.92 4.4568 100.0 (0,1,-1)
20.08 4.4227 2.1 (1,1,0)
20.80 4.2704 3.2 (1,-1,-1)
21.42 4.1492 5.0 (1,-2,0)
21.94 4.0517 32.9 (0,1,1)
22.31 3.9856 95.1 (2,-1,0)
22.55 3.9433 12.2 (1,-1,1)
23.07 3.8554 47.0 (1,0,1)
23.38 3.8043 10.2 (0,2,0)
24.24 3.6718 4.6 (1,1,-1)
24.47 3.6373 1.7 (2,0,0)
25.96 3.4326 3.7 (2,-2,0)
26.22 3.3992 2.3 (2,-1,-1)
27.33 3.2634 7.8 (2,0,-1)
27.62 3.2292 19.2 (1,-2,1)
27.77 3.2127 83.8 (0,2,-1)
27.78 3.2110 8.2 (1,-2,-1)
28.90 3.0892 48.5 (1,1,1)
30.45 2.9352 5.5 (2,-1,1)
30.70 2.9124 6.2 (1,2,0)
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Energy Properties

Formation Energy/atom
-0.13414
eV/atom
Energy/atom
-6.09792
eV/atom
Energy above Hull
2.3911
eV/atom
Uncorrected Energy
-5.2584
eV/atom
Volume/atom
12.64
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
12.0557
μB
Mag. Ordering
FiM
Mag. Sites
19
Magnetization/Volume
0.038140
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.640
Element Family
Metalloid-Nonmetal
Solute Fraction
0.360
Interstitial Fraction
0.160

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9007
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4886
J/mol·K
Ω Parameter
8.8311
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.902%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7580
smaller = more stable mixing
VEC
4.560
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.443
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8199
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.405
Family
Interstitial Alloy
Matrix Element
O · 0.640

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-725566
Reference Citation

The crystal structure and related material properties of Cr5(PO4)4 were obtained from the Materials Project database (MP-ID: mp-725566, 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_Cr5(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.09349800
_cell_length_b   8.36122636
_cell_length_c   5.19897778
_cell_angle_alpha   91.64151722
_cell_angle_beta   99.12835829
_cell_angle_gamma   113.82089302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr5(PO4)4
_chemical_formula_sum   'Cr5 P4 O16'
_cell_volume   316.09714207
_cell_formula_units_Z   1
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  0.76542000  0.11570100  0.24776500  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr2  1  0.66466600  0.64564200  0.41589000  1.0
  Cr  Cr3  1  0.33533400  0.35435800  0.58411000  1.0
  Cr  Cr4  1  0.23458000  0.88429900  0.75223500  1.0
  P  P5  1  0.42660000  0.14170900  0.19837200  1.0
  P  P6  1  0.02400400  0.64033800  0.30566100  1.0
  P  P7  1  0.97599600  0.35966200  0.69433900  1.0
  P  P8  1  0.57340000  0.85829100  0.80162800  1.0
  O  O9  1  0.95577700  0.34464400  0.23566300  1.0
  O  O10  1  0.88060500  0.79984000  0.33954800  1.0
  O  O11  1  0.55895100  0.33755000  0.17118200  1.0
  O  O12  1  0.26536100  0.04864300  0.01193900  1.0
  O  O13  1  0.55033900  0.91817500  0.25476000  1.0
  O  O14  1  0.08703700  0.75172600  0.17851600  1.0
  O  O15  1  0.81569900  0.33845400  0.49967700  1.0
  O  O16  1  0.36752200  0.26020800  0.34395700  1.0
  O  O17  1  0.63247800  0.73979200  0.65604300  1.0
  O  O18  1  0.18430100  0.66154600  0.50032300  1.0
  O  O19  1  0.91296300  0.24827400  0.82148400  1.0
  O  O20  1  0.44966100  0.08182500  0.74524000  1.0
  O  O21  1  0.73463900  0.95135700  0.98806100  1.0
  O  O22  1  0.44104900  0.66245000  0.82881800  1.0
  O  O23  1  0.11939500  0.20016000  0.66045200  1.0
  O  O24  1  0.04422300  0.65535600  0.76433700  1.0
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