Sc2Ni
Traditional Materials TRAMP-ID: mp-867501 · Space group: Fd-3m (#227)
Basic Information
Formula
Sc2Ni
MP-ID
mp-867501
Elements
2
Sites
24
Density
4.4807
g/cm³
Volume
440.58
ų
Cell a
8.5410
Å
Cell b
8.5408
Å
Cell c
8.5408
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.69 | 6.9739 | 34.3 | (0,1,0) |
| 12.69 | 6.9739 | 34.3 | (1,0,0) |
| 12.69 | 6.9739 | 34.3 | (0,0,1) |
| 12.69 | 6.9734 | 34.3 | (1,1,1) |
| 20.80 | 4.2707 | 1.7 | (0,1,-1) |
| 20.80 | 4.2707 | 1.6 | (1,-1,0) |
| 20.80 | 4.2707 | 1.6 | (1,0,-1) |
| 20.80 | 4.2705 | 1.7 | (2,1,1) |
| 20.80 | 4.2704 | 1.6 | (1,2,1) |
| 20.80 | 4.2704 | 1.7 | (1,1,2) |
| 25.55 | 3.4870 | 13.4 | (0,2,0) |
| 25.55 | 3.4870 | 13.4 | (2,0,0) |
| 25.55 | 3.4870 | 13.4 | (0,0,2) |
| 25.55 | 3.4867 | 13.4 | (2,2,2) |
| 29.58 | 3.0198 | 3.8 | (2,0,2) |
| 29.58 | 3.0198 | 3.8 | (2,2,0) |
| 29.58 | 3.0197 | 3.8 | (0,2,2) |
| 32.30 | 2.7712 | 1.9 | (0,2,-1) |
| 32.30 | 2.7712 | 1.9 | (0,1,-2) |
| 32.30 | 2.7712 | 1.9 | (1,-2,0) |
| 32.30 | 2.7712 | 1.9 | (2,-1,0) |
| 32.30 | 2.7712 | 1.9 | (2,0,-1) |
| 32.30 | 2.7712 | 1.9 | (1,0,-2) |
| 32.31 | 2.7711 | 1.9 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.35649
eV/atom
Energy/atom
-6.50484
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.9048
eV/atom
Volume/atom
18.36
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
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Sc · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867501
Reference Citation
The crystal structure and related material properties of Sc2Ni were obtained from the Materials Project database (MP-ID: mp-867501, 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_Sc2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54097719
_cell_length_b 8.54084465
_cell_length_c 8.54082036
_cell_angle_alpha 60.00476555
_cell_angle_beta 60.00304915
_cell_angle_gamma 60.00326843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Ni
_chemical_formula_sum 'Sc16 Ni8'
_cell_volume 440.58463623
_cell_formula_units_Z 8
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
Sc Sc0 1 0.00000007 0.00000224 0.00000159 1.0
Sc Sc1 1 0.00000326 0.99999806 0.49999708 1.0
Sc Sc2 1 0.49999812 0.00000243 0.99999986 1.0
Sc Sc3 1 0.99999973 0.49999729 0.00000214 1.0
Sc Sc4 1 0.81100928 0.43898650 0.43899260 1.0
Sc Sc5 1 0.43899042 0.81100748 0.81100658 1.0
Sc Sc6 1 0.43901115 0.81098885 0.43900759 1.0
Sc Sc7 1 0.43900566 0.43900950 0.81099110 1.0
Sc Sc8 1 0.81098569 0.43901085 0.81098896 1.0
Sc Sc9 1 0.81098889 0.81098659 0.43901020 1.0
Sc Sc10 1 0.56099290 0.18901176 0.56098851 1.0
Sc Sc11 1 0.18901247 0.56099051 0.18901367 1.0
Sc Sc12 1 0.18899338 0.56100622 0.56101131 1.0
Sc Sc13 1 0.56099000 0.56099417 0.18901075 1.0
Sc Sc14 1 0.56100734 0.18899707 0.18899429 1.0
Sc Sc15 1 0.18901306 0.18901193 0.56098959 1.0
Ni Ni16 1 0.21050039 0.21050642 0.21050374 1.0
Ni Ni17 1 0.21051855 0.21051381 0.86846849 1.0
Ni Ni18 1 0.86846272 0.21052125 0.21051920 1.0
Ni Ni19 1 0.21052076 0.86846303 0.21051400 1.0
Ni Ni20 1 0.78951133 0.78950512 0.78950777 1.0
Ni Ni21 1 0.78949538 0.78949807 0.13149707 1.0
Ni Ni22 1 0.78949308 0.13150161 0.78949755 1.0
Ni Ni23 1 0.13150135 0.78949225 0.78949437 1.0
