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
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
0.6178
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.143
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
Related Tasks
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
3D Crystal Structure Rendering
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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
