Si3As
Traditional Materials TRAMP-ID: mp-978510 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Si3As
MP-ID
mp-978510
Elements
2
Sites
8
Density
4.0892
g/cm³
Volume
129.28
ų
Cell a
5.4453
Å
Cell b
5.4453
Å
Cell c
5.0344
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 |
|---|---|---|---|
| 18.82 | 4.7158 | 8.5 | (1,0,-1,0) |
| 25.89 | 3.4417 | 36.2 | (1,0,-1,1) |
| 32.90 | 2.7227 | 12.3 | (2,-1,-1,0) |
| 35.67 | 2.5172 | 36.7 | (0,0,0,2) |
| 38.17 | 2.3579 | 22.6 | (2,0,-2,0) |
| 40.63 | 2.2206 | 1.8 | (1,0,-1,2) |
| 42.33 | 2.1353 | 100.0 | (2,0,-2,1) |
| 49.30 | 1.8483 | 5.3 | (2,-1,-1,2) |
| 49.30 | 1.8483 | 2.7 | (1,1,-2,2) |
| 51.26 | 1.7824 | 1.8 | (3,-1,-2,0) |
| 53.23 | 1.7208 | 5.6 | (2,-2,0,2) |
| 53.23 | 1.7208 | 11.1 | (2,0,-2,2) |
| 54.62 | 1.6802 | 2.5 | (3,-2,-1,1) |
| 54.62 | 1.6802 | 4.9 | (3,-1,-2,1) |
| 58.37 | 1.5810 | 3.9 | (1,0,-1,3) |
| 58.74 | 1.5719 | 1.5 | (3,0,-3,0) |
| 64.01 | 1.4546 | 2.8 | (3,-1,-2,2) |
| 68.65 | 1.3672 | 23.3 | (2,0,-2,3) |
| 68.99 | 1.3613 | 10.1 | (4,-2,-2,0) |
| 68.99 | 1.3613 | 5.1 | (2,2,-4,0) |
| 70.65 | 1.3333 | 2.6 | (3,0,-3,2) |
| 75.03 | 1.2659 | 1.2 | (4,-3,-1,1) |
| 75.03 | 1.2659 | 2.5 | (4,-1,-3,1) |
| 75.54 | 1.2586 | 4.0 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.55950
eV/atom
Energy/atom
-9.69771
eV/atom
Energy above Hull
0.6193
eV/atom
Uncorrected Energy
-4.6504
eV/atom
Volume/atom
16.16
ų
c/a Ratio
0.9245
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
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
0.441
Family
Binary Alloy
Matrix Element
Si · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978510
Reference Citation
The crystal structure and related material properties of Si3As were obtained from the Materials Project database (MP-ID: mp-978510, 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_Si3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44529852
_cell_length_b 5.44529852
_cell_length_c 5.03438900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000632
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3As
_chemical_formula_sum 'Si6 As2'
_cell_volume 129.27684983
_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 0.16170000 0.32340100 0.25000000 1.0
Si Si1 1 0.67659900 0.83830000 0.25000000 1.0
Si Si2 1 0.16170000 0.83830000 0.25000000 1.0
Si Si3 1 0.83830000 0.67659900 0.75000000 1.0
Si Si4 1 0.32340100 0.16170000 0.75000000 1.0
Si Si5 1 0.83830000 0.16170000 0.75000000 1.0
As As6 1 0.33333300 0.66666700 0.75000000 1.0
As As7 1 0.66666700 0.33333300 0.25000000 1.0
