Basic Information
Formula
Cr(PO3)4
MP-ID
mp-31745
Elements
3
Sites
34
Density
2.3166
g/cm³
Volume
527.40
ų
Cell a
5.1543
Å
Cell b
10.4198
Å
Cell c
10.4198
Å
α Angle
72.30
°
β Angle
96.77
°
γ Angle
96.77
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 10.63 | 8.3238 | 39.9 | (0,1,1) |
| 14.41 | 6.1464 | 100.0 | (0,1,-1) |
| 17.53 | 5.0577 | 36.7 | (0,2,1) |
| 18.88 | 4.7012 | 3.9 | (1,0,-1) |
| 19.04 | 4.6618 | 17.8 | (1,-1,-1) |
| 20.28 | 4.3800 | 4.1 | (1,1,0) |
| 21.73 | 4.0902 | 10.2 | (1,1,1) |
| 22.34 | 3.9789 | 1.5 | (0,2,-1) |
| 22.66 | 3.9244 | 32.4 | (1,1,-1) |
| 23.06 | 3.8566 | 5.6 | (1,-1,-2) |
| 25.58 | 3.4829 | 23.7 | (1,-2,-2) |
| 25.85 | 3.4462 | 2.2 | (0,3,1) |
| 26.17 | 3.4052 | 10.5 | (1,2,0) |
| 26.42 | 3.3735 | 16.5 | (1,2,1) |
| 27.05 | 3.2963 | 2.5 | (0,3,0) |
| 27.76 | 3.2137 | 6.4 | (0,3,2) |
| 27.96 | 3.1913 | 4.0 | (1,1,-2) |
| 29.48 | 3.0302 | 10.9 | (1,-1,-3) |
| 29.62 | 3.0158 | 1.4 | (1,2,2) |
| 30.72 | 2.9100 | 2.2 | (1,-2,-3) |
| 32.26 | 2.7746 | 2.7 | (0,3,3) |
| 33.63 | 2.6649 | 5.2 | (1,0,3) |
| 33.63 | 2.6649 | 5.2 | (1,3,0) |
| 34.06 | 2.6321 | 19.7 | (1,2,-2) |
Energy Properties
Formation Energy/atom
-2.44647
eV/atom
Energy/atom
-7.78120
eV/atom
Energy above Hull
0.0610
eV/atom
Uncorrected Energy
-7.1787
eV/atom
Volume/atom
15.51
ų
c/a Ratio
2.0216
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9982
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.007580
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.706
Element Family
N/A
Solute Fraction
0.294
Interstitial Fraction
0.235
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.633
Family
Interstitial Alloy
Matrix Element
O · 0.706
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31745
Reference Citation
The crystal structure and related material properties of Cr(PO3)4 were obtained from the Materials Project database (MP-ID: mp-31745, 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_Cr(PO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15426837
_cell_length_b 10.41979848
_cell_length_c 10.41979900
_cell_angle_alpha 72.29698354
_cell_angle_beta 96.77016690
_cell_angle_gamma 96.77017134
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr(PO3)4
_chemical_formula_sum 'Cr2 P8 O24'
_cell_volume 527.39836467
_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 0.00000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.00000000 1.0
P P2 1 0.47140300 0.30224700 0.05847800 1.0
P P3 1 0.52859700 0.69775300 0.94152200 1.0
P P4 1 0.81543300 0.21303100 0.63667200 1.0
P P5 1 0.47140300 0.05847800 0.30224700 1.0
P P6 1 0.81543300 0.63667200 0.21303100 1.0
P P7 1 0.52859700 0.94152200 0.69775300 1.0
P P8 1 0.18456700 0.36332800 0.78696900 1.0
P P9 1 0.18456700 0.78696900 0.36332800 1.0
O O10 1 0.00000000 0.23320700 0.76679300 1.0
O O11 1 0.30907900 0.09006600 0.39833500 1.0
O O12 1 0.32952300 0.66659700 0.43913200 1.0
O O13 1 0.69092100 0.90993400 0.60166500 1.0
O O14 1 0.67047700 0.33340300 0.56086800 1.0
O O15 1 0.62095700 0.71750800 0.08742400 1.0
O O16 1 0.01543000 0.44522400 0.83688600 1.0
O O17 1 0.98457000 0.16311400 0.55477600 1.0
O O18 1 0.01543000 0.83688600 0.44522400 1.0
O O19 1 0.98457000 0.55477600 0.16311400 1.0
O O20 1 0.76447700 0.33168400 0.07250000 1.0
O O21 1 0.37904300 0.28249200 0.91257600 1.0
O O22 1 0.69092100 0.60166500 0.90993400 1.0
O O23 1 0.32952300 0.43913200 0.66659700 1.0
O O24 1 0.67047700 0.56086800 0.33340300 1.0
O O25 1 0.62095700 0.08742400 0.71750800 1.0
O O26 1 0.59858400 0.84951800 0.84951800 1.0
O O27 1 0.40141600 0.15048200 0.15048200 1.0
O O28 1 0.23552300 0.92750000 0.66831600 1.0
O O29 1 0.00000000 0.76679300 0.23320700 1.0
O O30 1 0.30907900 0.39833500 0.09006600 1.0
O O31 1 0.23552300 0.66831600 0.92750000 1.0
O O32 1 0.76447700 0.07250000 0.33168400 1.0
O O33 1 0.37904300 0.91257600 0.28249200 1.0
