Basic Information
Formula
MnSiNi2
MP-ID
mp-999508
Elements
3
Sites
4
Density
7.2444
g/cm³
Volume
45.94
ų
Cell a
4.0200
Å
Cell b
4.0200
Å
Cell c
4.0200
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.17 | 3.2823 | 4.5 | (1,1,1) |
| 31.47 | 2.8426 | 6.3 | (1,1,0) |
| 45.11 | 2.0100 | 100.0 | (2,1,1) |
| 53.45 | 1.7141 | 1.8 | (2,2,1) |
| 56.03 | 1.6412 | 1.6 | (2,2,2) |
| 65.70 | 1.4213 | 15.0 | (2,2,0) |
| 74.66 | 1.2712 | 1.8 | (3,2,1) |
| 83.26 | 1.1605 | 29.6 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.36345
eV/atom
Energy/atom
-6.90035
eV/atom
Energy above Hull
0.0683
eV/atom
Uncorrected Energy
-6.9004
eV/atom
Volume/atom
11.48
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
3.7356
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.081320
μB/ų
Elastic Properties
KVRH
170.737
GPa
GVRH
22.904
GPa
Young's Modulus E
65.771
GPa
Poisson Ratio ν
0.436
Pugh Ratio K/G
7.454
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
34.835
Lame λ
155.468
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.250
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.673
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999508
Reference Citation
The crystal structure and related material properties of MnSiNi2 were obtained from the Materials Project database (MP-ID: mp-999508, 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_MnSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02001802
_cell_length_b 4.02001802
_cell_length_c 4.02001802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSiNi2
_chemical_formula_sum 'Mn1 Si1 Ni2'
_cell_volume 45.93767391
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni3 1 0.25000000 0.25000000 0.25000000 1.0
