Basic Information
Formula
Cr3Ni
MP-ID
mp-1008275
Elements
2
Sites
4
Density
7.4622
g/cm³
Volume
47.77
ų
Cell a
4.0728
Å
Cell b
4.0728
Å
Cell c
4.0728
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 3)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 44.49 | 2.0364 | 100.0 | (2,1,1) |
| 64.74 | 1.4400 | 14.5 | (2,2,0) |
| 81.94 | 1.1757 | 27.9 | (3,3,2) |
Energy Properties
Formation Energy/atom
0.17617
eV/atom
Energy/atom
-14.12427
eV/atom
Energy above Hull
0.1762
eV/atom
Uncorrected Energy
-8.5156
eV/atom
Volume/atom
11.94
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5559
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.074430
μB/ų
Elastic Properties
KVRH
155.147
GPa
GVRH
100.224
GPa
Young's Modulus E
247.399
GPa
Poisson Ratio ν
0.234
Pugh Ratio K/G
1.548
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.173
Lame λ
88.331
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.814
Family
Binary Alloy
Matrix Element
Cr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008275
Reference Citation
The crystal structure and related material properties of Cr3Ni were obtained from the Materials Project database (MP-ID: mp-1008275, 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_Cr3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07284031
_cell_length_b 4.07284031
_cell_length_c 4.07284031
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Ni
_chemical_formula_sum 'Cr3 Ni1'
_cell_volume 47.77240973
_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 0.25000000 0.25000000 0.25000000 1.0
Cr Cr1 1 0.75000000 0.75000000 0.75000000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
