Basic Information
Formula
CrNi2
MP-ID
mp-784631
Elements
2
Sites
3
Density
8.8458
g/cm³
Volume
31.80
ų
Cell a
4.2583
Å
Cell b
4.2583
Å
Cell c
4.2583
Å
α Angle
146.58
°
β Angle
130.99
°
γ Angle
60.62
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.02 | 3.1840 | 1.3 | (1,0,0) |
| 45.02 | 2.0136 | 100.0 | (2,1,-1) |
| 45.05 | 2.0124 | 99.8 | (0,0,1) |
| 51.76 | 1.7662 | 32.1 | (1,-1,1) |
| 52.85 | 1.7322 | 59.9 | (1,2,-1) |
| 77.13 | 1.2367 | 35.3 | (2,1,0) |
| 77.97 | 1.2254 | 8.5 | (3,3,-3) |
| 78.05 | 1.2243 | 8.5 | (1,-1,-1) |
Energy Properties
Formation Energy/atom
0.11159
eV/atom
Energy/atom
-12.90067
eV/atom
Energy above Hull
0.1116
eV/atom
Uncorrected Energy
-12.9007
eV/atom
Volume/atom
10.60
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
0.4050
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.012740
μB/ų
Elastic Properties
KVRH
221.367
GPa
GVRH
111.762
GPa
Young's Modulus E
286.989
GPa
Poisson Ratio ν
0.284
Pugh Ratio K/G
1.981
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.098
Lame λ
146.859
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.838
Family
Ni-based Alloy
Matrix Element
Ni · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-784631
Reference Citation
The crystal structure and related material properties of CrNi2 were obtained from the Materials Project database (MP-ID: mp-784631, 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_CrNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25825447
_cell_length_b 4.25825447
_cell_length_c 4.25825447
_cell_angle_alpha 146.58242331
_cell_angle_beta 130.98992345
_cell_angle_gamma 60.61962990
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNi2
_chemical_formula_sum 'Cr1 Ni2'
_cell_volume 31.79662119
_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 -0.00000000 0.00000000 1.0
Ni Ni1 1 0.66655583 0.66655583 -0.00000000 1.0
Ni Ni2 1 0.33344417 0.33344417 0.00000000 1.0
