Si3Mo
Traditional Materials TRAMP-ID: mp-978525 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Si3Mo
MP-ID
mp-978525
Elements
2
Sites
8
Density
5.2593
g/cm³
Volume
113.79
ų
Cell a
5.2103
Å
Cell b
5.2103
Å
Cell c
4.8400
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.67 | 4.5122 | 26.5 | (1,0,-1,0) |
| 27.02 | 3.3004 | 50.8 | (1,0,-1,1) |
| 34.43 | 2.6051 | 20.4 | (2,-1,-1,0) |
| 37.15 | 2.4200 | 37.8 | (0,0,0,2) |
| 39.96 | 2.2561 | 22.7 | (2,0,-2,0) |
| 42.38 | 2.1327 | 7.2 | (1,0,-1,2) |
| 44.30 | 2.0449 | 100.0 | (2,0,-2,1) |
| 51.55 | 1.7731 | 8.3 | (2,-1,-1,2) |
| 51.55 | 1.7731 | 4.2 | (1,1,-2,2) |
| 53.75 | 1.7055 | 1.4 | (3,-1,-2,0) |
| 55.70 | 1.6502 | 5.5 | (2,-2,0,2) |
| 55.70 | 1.6502 | 11.0 | (2,0,-2,2) |
| 57.28 | 1.6085 | 10.7 | (3,-1,-2,1) |
| 57.28 | 1.6085 | 5.3 | (2,1,-3,1) |
| 60.99 | 1.5192 | 4.9 | (1,0,-1,3) |
| 61.67 | 1.5041 | 1.2 | (3,-3,0,0) |
| 61.67 | 1.5041 | 2.3 | (3,0,-3,0) |
| 71.95 | 1.3123 | 7.7 | (2,-2,0,3) |
| 71.95 | 1.3123 | 15.5 | (2,0,-2,3) |
| 72.58 | 1.3026 | 9.9 | (4,-2,-2,0) |
| 72.58 | 1.3026 | 4.9 | (2,2,-4,0) |
| 74.24 | 1.2775 | 4.0 | (3,0,-3,2) |
| 79.03 | 1.2116 | 1.7 | (4,-3,-1,1) |
| 79.03 | 1.2116 | 1.7 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
0.27045
eV/atom
Energy/atom
-12.82787
eV/atom
Energy above Hull
0.6201
eV/atom
Uncorrected Energy
-6.5341
eV/atom
Volume/atom
14.22
ų
c/a Ratio
0.9289
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
122.507
GPa
GVRH
22.707
GPa
Young's Modulus E
64.157
GPa
Poisson Ratio ν
0.413
Pugh Ratio K/G
5.395
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-0.281
Lame λ
107.369
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-978525
Reference Citation
The crystal structure and related material properties of Si3Mo were obtained from the Materials Project database (MP-ID: mp-978525, 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_Si3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21028460
_cell_length_b 5.21028460
_cell_length_c 4.84001900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000764
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3Mo
_chemical_formula_sum 'Si6 Mo2'
_cell_volume 113.78907255
_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
Si Si0 1 0.82542100 0.17457900 0.75000000 1.0
Si Si1 1 0.34915800 0.17457900 0.75000000 1.0
Si Si2 1 0.82542100 0.65084200 0.75000000 1.0
Si Si3 1 0.17457900 0.82542100 0.25000000 1.0
Si Si4 1 0.65084200 0.82542100 0.25000000 1.0
Si Si5 1 0.17457900 0.34915800 0.25000000 1.0
Mo Mo6 1 0.66666700 0.33333300 0.25000000 1.0
Mo Mo7 1 0.33333300 0.66666700 0.75000000 1.0
