Basic Information
Formula
Cr3Ni
MP-ID
mp-1008278
Elements
2
Sites
4
Density
7.8398
g/cm³
Volume
45.47
ų
Cell a
3.5693
Å
Cell b
3.5693
Å
Cell c
3.5693
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 43.94 | 2.0607 | 100.0 | (1,1,1) |
| 51.19 | 1.7846 | 45.8 | (2,0,0) |
| 75.31 | 1.2619 | 25.7 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.15727
eV/atom
Energy/atom
-14.14317
eV/atom
Energy above Hull
0.1573
eV/atom
Uncorrected Energy
-8.5345
eV/atom
Volume/atom
11.37
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0065
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000140
μB/ų
Elastic Properties
KVRH
240.418
GPa
GVRH
82.757
GPa
Young's Modulus E
222.716
GPa
Poisson Ratio ν
0.346
Pugh Ratio K/G
2.905
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.382
Lame λ
185.247
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
0.827
Family
Binary Alloy
Matrix Element
Cr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008278
Reference Citation
The crystal structure and related material properties of Cr3Ni were obtained from the Materials Project database (MP-ID: mp-1008278, 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 3.56927100
_cell_length_b 3.56927100
_cell_length_c 3.56927100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Ni
_chemical_formula_sum 'Cr3 Ni1'
_cell_volume 45.47142560
_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 0.00000000 0.50000000 0.50000000 1.0
Cr Cr1 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
