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CrPO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-886845 · Space group: P-1 (#2)

Basic Information

Formula
CrPO5
MP-ID
mp-886845
Elements
3
Sites
28
Density
2.8362
g/cm³
Volume
381.66
ų
Cell a
8.3868
Å
Cell b
9.3095
Å
Cell c
5.1810
Å
α Angle
104.37
°
β Angle
91.41
°
γ Angle
102.25
°
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
10.07 8.7863 1.7 (0,1,0)
10.83 8.1685 35.2 (1,0,0)
13.03 6.7948 15.0 (1,-1,0)
16.40 5.4056 19.2 (1,1,0)
17.99 4.9316 18.5 (0,1,-1)
20.04 4.4299 1.7 (1,0,-1)
20.21 4.3931 27.9 (0,2,0)
20.60 4.3106 100.0 (1,-1,1)
20.69 4.2939 19.7 (1,-2,0)
21.76 4.0842 7.6 (2,0,0)
21.83 4.0710 1.2 (2,-1,0)
23.23 3.8298 4.2 (0,2,-1)
23.44 3.7951 9.1 (1,-1,-1)
25.09 3.5497 8.8 (1,2,0)
26.05 3.4206 5.7 (2,1,0)
26.23 3.3974 12.6 (2,-2,0)
26.74 3.3336 55.6 (1,1,1)
27.01 3.3017 6.6 (1,2,-1)
27.03 3.2983 11.5 (2,0,-1)
27.71 3.2192 16.2 (2,-1,1)
28.81 3.0992 8.1 (2,-1,-1)
29.34 3.0443 2.4 (2,0,1)
29.76 3.0016 1.7 (2,-2,1)
30.15 2.9642 1.4 (1,-2,-1)
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Energy Properties

Formation Energy/atom
1.70961
eV/atom
Energy/atom
-3.97729
eV/atom
Energy above Hull
3.9349
eV/atom
Uncorrected Energy
-3.2010
eV/atom
Volume/atom
13.63
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
17.0860
μB
Mag. Ordering
FiM
Mag. Sites
16
Magnetization/Volume
0.044770
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.143

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7963
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6205
J/mol·K
Ω Parameter
9.2876
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.240%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6989
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.282
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7248
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.456
Family
Interstitial Alloy
Matrix Element
O · 0.714

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-886845
Reference Citation

The crystal structure and related material properties of CrPO5 were obtained from the Materials Project database (MP-ID: mp-886845, 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_CrPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38677900
_cell_length_b   9.30950898
_cell_length_c   5.18095184
_cell_angle_alpha   104.36657202
_cell_angle_beta   91.41058726
_cell_angle_gamma   102.25086317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPO5
_chemical_formula_sum   'Cr4 P4 O20'
_cell_volume   381.66105479
_cell_formula_units_Z   4
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  0.55702300  0.74971300  0.22772200  1.0
  Cr  Cr1  1  0.05633800  0.31339000  0.26721900  1.0
  Cr  Cr2  1  0.94366200  0.68661000  0.73278100  1.0
  Cr  Cr3  1  0.44297700  0.25028700  0.77227800  1.0
  P  P4  1  0.84554900  0.72389000  0.07995100  1.0
  P  P5  1  0.81020200  0.13340300  0.51542900  1.0
  P  P6  1  0.18979900  0.86659700  0.48457100  1.0
  P  P7  1  0.15445100  0.27611000  0.92004900  1.0
  O  O8  1  0.67549600  0.66547800  0.10277600  1.0
  O  O9  1  0.91064300  0.02344700  0.11980500  1.0
  O  O10  1  0.41700700  0.83450500  0.11926500  1.0
  O  O11  1  0.93002400  0.55506700  0.19029700  1.0
  O  O12  1  0.17142900  0.36182900  0.10223200  1.0
  O  O13  1  0.66246500  0.02717100  0.37019000  1.0
  O  O14  1  0.49512300  0.48959400  0.31328900  1.0
  O  O15  1  0.21124100  0.62022300  0.39823100  1.0
  O  O16  1  0.94734700  0.22058700  0.43659100  1.0
  O  O17  1  0.81707500  0.90818700  0.62670200  1.0
  O  O18  1  0.18292500  0.09181300  0.37329800  1.0
  O  O19  1  0.05265300  0.77941300  0.56340900  1.0
  O  O20  1  0.78875900  0.37977700  0.60176900  1.0
  O  O21  1  0.50487700  0.51040600  0.68671100  1.0
  O  O22  1  0.33753500  0.97282900  0.62981000  1.0
  O  O23  1  0.82857100  0.63817100  0.89776800  1.0
  O  O24  1  0.06997600  0.44493300  0.80970300  1.0
  O  O25  1  0.58299300  0.16549500  0.88073500  1.0
  O  O26  1  0.08935700  0.97655300  0.88019500  1.0
  O  O27  1  0.32450400  0.33452200  0.89722400  1.0
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