CrP2
Traditional Materials TRAMP-ID: mp-7291 · Space group: C2/m (#12)
Basic Information
Formula
CrP2
MP-ID
mp-7291
Elements
2
Sites
6
Density
5.0469
g/cm³
Volume
74.98
ų
Cell a
3.0055
Å
Cell b
4.3312
Å
Cell c
6.3508
Å
α Angle
80.19
°
β Angle
76.31
°
γ Angle
69.70
°
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 |
|---|---|---|---|
| 14.42 | 6.1415 | 18.5 | (0,0,1) |
| 21.98 | 4.0431 | 80.4 | (0,1,0) |
| 25.17 | 3.5381 | 20.3 | (0,1,1) |
| 27.56 | 3.2361 | 22.5 | (0,1,-1) |
| 29.08 | 3.0707 | 1.0 | (0,0,2) |
| 32.36 | 2.7663 | 14.3 | (1,0,0) |
| 32.36 | 2.7663 | 14.3 | (1,1,1) |
| 32.86 | 2.7259 | 8.6 | (1,0,1) |
| 32.86 | 2.7259 | 8.6 | (1,1,0) |
| 34.94 | 2.5682 | 5.8 | (0,1,2) |
| 38.16 | 2.3583 | 100.0 | (1,0,-1) |
| 38.16 | 2.3583 | 100.0 | (1,1,2) |
| 38.49 | 2.3387 | 47.6 | (0,1,-2) |
| 39.43 | 2.2851 | 16.2 | (1,1,-1) |
| 39.43 | 2.2851 | 16.2 | (1,0,2) |
| 44.24 | 2.0472 | 54.5 | (0,0,3) |
| 44.84 | 2.0215 | 19.9 | (0,2,0) |
| 45.26 | 2.0035 | 17.5 | (1,-1,0) |
| 45.26 | 2.0035 | 17.5 | (1,2,1) |
| 45.88 | 1.9779 | 21.9 | (0,2,1) |
| 46.37 | 1.9580 | 29.3 | (1,-1,1) |
| 46.37 | 1.9580 | 29.3 | (1,2,0) |
| 48.33 | 1.8833 | 32.4 | (1,0,-2) |
| 48.33 | 1.8833 | 32.4 | (1,1,3) |
Energy Properties
Formation Energy/atom
-0.32608
eV/atom
Energy/atom
-11.35191
eV/atom
Energy above Hull
0.0015
eV/atom
Uncorrected Energy
-11.3519
eV/atom
Volume/atom
12.50
ų
c/a Ratio
2.1131
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.702
Family
Binary Alloy
Matrix Element
P · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-7291
Reference Citation
The crystal structure and related material properties of CrP2 were obtained from the Materials Project database (MP-ID: mp-7291, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00547892
_cell_length_b 4.33122771
_cell_length_c 6.35083295
_cell_angle_alpha 80.19021250
_cell_angle_beta 76.31283480
_cell_angle_gamma 69.69886304
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrP2
_chemical_formula_sum 'Cr2 P4'
_cell_volume 74.97981948
_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 0.84209247 0.61097602 0.70483904 1.0
Cr Cr1 1 0.15790753 0.38902398 0.29516096 1.0
P P2 1 0.14450105 0.73991614 0.97108376 1.0
P P3 1 0.85549895 0.26008386 0.02891624 1.0
P P4 1 0.39864935 0.79896290 0.40373840 1.0
P P5 1 0.60135065 0.20103710 0.59626160 1.0
