GaSi3
Traditional Materials TRAMP-ID: mp-983359 · Space group: Fm-3m (#225)
Basic Information
Formula
GaSi3
MP-ID
mp-983359
Elements
2
Sites
4
Density
4.0471
g/cm³
Volume
63.18
ų
Cell a
4.4706
Å
Cell b
4.4706
Å
Cell c
4.4706
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.39 | 3.6502 | 19.2 | (1,1,1) |
| 28.23 | 3.1612 | 10.2 | (1,1,0) |
| 40.35 | 2.2353 | 100.0 | (2,1,1) |
| 47.71 | 1.9063 | 10.1 | (2,2,1) |
| 49.97 | 1.8251 | 2.9 | (2,2,2) |
| 58.39 | 1.5806 | 16.3 | (2,2,0) |
| 64.21 | 1.4504 | 3.9 | (3,2,2) |
| 66.09 | 1.4137 | 3.6 | (3,2,1) |
| 73.36 | 1.2905 | 33.0 | (3,3,2) |
| 78.63 | 1.2167 | 2.8 | (3,3,3) |
| 87.22 | 1.1176 | 10.7 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.51945
eV/atom
Energy/atom
-8.92156
eV/atom
Energy above Hull
0.5195
eV/atom
Uncorrected Energy
-4.3598
eV/atom
Volume/atom
15.79
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
80.144
GPa
GVRH
-60.945
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-1.315
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
1.117
Lame λ
120.774
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.750
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Si · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983359
Reference Citation
The crystal structure and related material properties of GaSi3 were obtained from the Materials Project database (MP-ID: mp-983359, 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_GaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47054545
_cell_length_b 4.47054545
_cell_length_c 4.47054545
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSi3
_chemical_formula_sum 'Ga1 Si3'
_cell_volume 63.17809759
_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
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.25000000 0.25000000 0.25000000 1.0
Si Si2 1 0.75000000 0.75000000 0.75000000 1.0
Si Si3 1 0.50000000 0.50000000 0.50000000 1.0
