Basic Information
Formula
ScSi
MP-ID
mp-9969
Elements
2
Sites
4
Density
3.3433
g/cm³
Volume
72.56
ų
Cell a
3.6675
Å
Cell b
3.9939
Å
Cell c
5.3410
Å
α Angle
111.96
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 17.91 | 4.9535 | 7.2 | (0,0,1) |
| 30.32 | 2.9475 | 23.8 | (1,0,1) |
| 34.41 | 2.6062 | 99.8 | (1,1,-1) |
| 34.41 | 2.6062 | 100.0 | (1,1,0) |
| 35.26 | 2.5451 | 32.6 | (0,1,-2) |
| 35.27 | 2.5449 | 32.5 | (0,1,1) |
| 36.27 | 2.4768 | 54.6 | (0,0,2) |
| 43.27 | 2.0910 | 55.6 | (1,1,-2) |
| 43.27 | 2.0908 | 55.6 | (1,1,1) |
| 44.12 | 2.0525 | 34.8 | (1,0,2) |
| 45.42 | 1.9970 | 49.8 | (0,2,-1) |
| 49.72 | 1.8337 | 37.4 | (2,0,0) |
| 55.59 | 1.6533 | 3.4 | (1,2,-2) |
| 55.59 | 1.6532 | 3.4 | (1,2,0) |
| 57.70 | 1.5977 | 5.3 | (1,1,-3) |
| 57.70 | 1.5977 | 5.3 | (1,1,2) |
| 59.46 | 1.5547 | 11.5 | (0,2,-3) |
| 59.46 | 1.5545 | 11.5 | (0,2,1) |
| 61.60 | 1.5056 | 11.7 | (1,0,3) |
| 62.42 | 1.4878 | 10.6 | (2,1,-2) |
| 62.42 | 1.4878 | 10.5 | (2,1,1) |
| 63.08 | 1.4738 | 19.0 | (2,0,2) |
| 65.18 | 1.4314 | 10.3 | (1,2,-3) |
| 65.18 | 1.4313 | 10.3 | (1,2,1) |
Energy Properties
Formation Energy/atom
-0.85840
eV/atom
Energy/atom
-10.94452
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.9445
eV/atom
Volume/atom
18.14
ų
c/a Ratio
1.4563
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
101.131
GPa
GVRH
70.078
GPa
Young's Modulus E
170.786
GPa
Poisson Ratio ν
0.219
Pugh Ratio K/G
1.443
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.660
Lame λ
54.412
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
0.624
Family
Binary Alloy
Matrix Element
Sc · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9969
Reference Citation
The crystal structure and related material properties of ScSi were obtained from the Materials Project database (MP-ID: mp-9969, 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 3.66744889
_cell_length_b 3.99391713
_cell_length_c 5.34102402
_cell_angle_alpha 111.96043049
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi
_chemical_formula_sum 'Sc2 Si2'
_cell_volume 72.55620702
_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
Sc Sc0 1 0.25000000 0.86081655 0.72160952 1.0
Sc Sc1 1 0.75000000 0.13918345 0.27839048 1.0
Si Si2 1 0.25000000 0.58073883 0.16115145 1.0
Si Si3 1 0.75000000 0.41926117 0.83884855 1.0
