ScSi
传统材料 TRAMP-ID: mp-1009752 · Space group: F-43m (#216)
Basic Information
Formula
ScSi
MP-ID
mp-1009752
Elements
2
Sites
2
Density
2.0605
g/cm³
Volume
58.86
ų
Cell a
4.3664
Å
Cell b
4.3664
Å
Cell c
4.3664
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.98 | 3.5652 | 100.0 | (1,1,1) |
| 28.92 | 3.0875 | 4.5 | (1,1,0) |
| 41.36 | 2.1832 | 67.6 | (2,1,1) |
| 48.92 | 1.8618 | 41.7 | (2,2,1) |
| 51.25 | 1.7826 | 1.0 | (2,2,2) |
| 59.92 | 1.5438 | 10.4 | (2,2,0) |
| 65.94 | 1.4167 | 16.0 | (3,2,2) |
| 75.41 | 1.2605 | 20.6 | (3,3,2) |
| 80.89 | 1.1884 | 11.6 | (3,2,0) |
| 89.86 | 1.0916 | 6.6 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.47026
eV/atom
Energy/atom
-9.61586
eV/atom
Energy above Hull
1.3287
eV/atom
Uncorrected Energy
-5.3872
eV/atom
Volume/atom
29.43
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
1.0000
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.016990
μB/ų
Elastic Properties
KVRH
43.171
GPa
GVRH
-26.435
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-1.633
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.305
Lame λ
60.794
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Sc · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009752
Reference Citation
The crystal structure and related material properties of ScSi were obtained from the Materials Project database (MP-ID: mp-1009752, 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_ScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36640134
_cell_length_b 4.36640134
_cell_length_c 4.36640134
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi
_chemical_formula_sum 'Sc1 Si1'
_cell_volume 58.86483870
_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
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.25000000 0.25000000 0.25000000 1.0
