Basic Information
Formula
SiNi
MP-ID
mp-999192
Elements
2
Sites
4
Density
6.3828
g/cm³
Volume
45.15
ų
Cell a
3.2803
Å
Cell b
2.9428
Å
Cell c
4.6775
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 18.97 | 4.6775 | 15.7 | (0,0,1) |
| 33.36 | 2.6857 | 19.6 | (1,0,1) |
| 36.06 | 2.4908 | 15.9 | (0,1,1) |
| 38.49 | 2.3387 | 9.5 | (0,0,2) |
| 41.21 | 2.1905 | 100.0 | (1,1,0) |
| 45.74 | 1.9837 | 6.8 | (1,1,1) |
| 47.76 | 1.9043 | 53.8 | (1,0,2) |
| 49.80 | 1.8309 | 47.2 | (0,1,2) |
| 56.07 | 1.6402 | 19.2 | (2,0,0) |
| 57.66 | 1.5988 | 11.0 | (1,1,2) |
| 59.27 | 1.5592 | 2.3 | (0,0,3) |
| 59.75 | 1.5478 | 1.4 | (2,0,1) |
| 63.19 | 1.4714 | 13.1 | (0,2,0) |
| 68.50 | 1.3699 | 4.0 | (2,1,1) |
| 70.07 | 1.3429 | 3.0 | (2,0,2) |
| 73.37 | 1.2904 | 3.2 | (1,2,1) |
| 74.73 | 1.2702 | 4.1 | (1,1,3) |
| 76.49 | 1.2454 | 2.3 | (0,2,2) |
| 78.25 | 1.2217 | 23.2 | (2,1,2) |
| 82.49 | 1.1694 | 2.8 | (0,0,4) |
| 82.92 | 1.1643 | 19.9 | (1,2,2) |
| 86.03 | 1.1300 | 1.3 | (2,0,3) |
| 88.84 | 1.1015 | 5.3 | (1,0,4) |
| 89.48 | 1.0953 | 9.9 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.40880
eV/atom
Energy/atom
-10.78654
eV/atom
Energy above Hull
0.0619
eV/atom
Uncorrected Energy
-10.7865
eV/atom
Volume/atom
11.29
ų
c/a Ratio
1.4259
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
KVRH
173.822
GPa
GVRH
85.469
GPa
Young's Modulus E
220.300
GPa
Poisson Ratio ν
0.289
Pugh Ratio K/G
2.034
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.008
Lame λ
116.843
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.583
Family
Binary Alloy
Matrix Element
Si · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999192
Reference Citation
The crystal structure and related material properties of SiNi were obtained from the Materials Project database (MP-ID: mp-999192, 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_SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28032554
_cell_length_b 2.94277066
_cell_length_c 4.67744676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiNi
_chemical_formula_sum 'Si2 Ni2'
_cell_volume 45.15254308
_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
Si Si0 1 0.75000000 0.75000000 0.15685684 1.0
Si Si1 1 0.25000000 0.25000000 0.84314316 1.0
Ni Ni2 1 0.75000000 0.75000000 0.65750441 1.0
Ni Ni3 1 0.25000000 0.25000000 0.34249559 1.0
