Bi3As
Traditional Materials TRAMP-ID: mp-1183505 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Bi3As
MP-ID
mp-1183505
Elements
2
Sites
8
Density
10.2166
g/cm³
Volume
228.15
ų
Cell a
6.9357
Å
Cell b
6.9357
Å
Cell c
5.4766
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 |
|---|---|---|---|
| 21.96 | 4.0470 | 16.3 | (1,0,-1,1) |
| 25.69 | 3.4679 | 4.1 | (2,-1,-1,0) |
| 29.75 | 3.0033 | 23.7 | (2,0,-2,0) |
| 32.70 | 2.7383 | 25.6 | (0,0,0,2) |
| 34.05 | 2.6333 | 100.0 | (2,0,-2,1) |
| 39.70 | 2.2703 | 4.9 | (3,-1,-2,0) |
| 42.04 | 2.1491 | 2.4 | (2,-1,-1,2) |
| 44.79 | 2.0235 | 15.9 | (2,0,-2,2) |
| 48.41 | 1.8805 | 1.0 | (3,-3,0,1) |
| 48.41 | 1.8805 | 2.1 | (3,0,-3,1) |
| 52.35 | 1.7477 | 3.0 | (3,-1,-2,2) |
| 52.35 | 1.7477 | 1.5 | (2,1,-3,2) |
| 52.38 | 1.7467 | 1.8 | (1,0,-1,3) |
| 52.80 | 1.7339 | 18.3 | (4,-2,-2,0) |
| 56.98 | 1.6162 | 1.3 | (3,0,-3,2) |
| 57.85 | 1.5938 | 1.1 | (4,-1,-3,1) |
| 59.23 | 1.5600 | 21.0 | (2,0,-2,3) |
| 61.78 | 1.5016 | 1.8 | (4,0,-4,0) |
| 63.50 | 1.4649 | 14.2 | (4,-2,-2,2) |
| 63.50 | 1.4649 | 7.1 | (2,2,-4,2) |
| 64.33 | 1.4482 | 5.0 | (4,-4,0,1) |
| 64.33 | 1.4482 | 10.0 | (4,0,-4,1) |
| 68.54 | 1.3692 | 3.2 | (0,0,0,4) |
| 69.71 | 1.3490 | 1.1 | (3,0,-3,3) |
Energy Properties
Formation Energy/atom
0.27677
eV/atom
Energy/atom
-47.27682
eV/atom
Energy above Hull
0.2768
eV/atom
Uncorrected Energy
-3.8055
eV/atom
Volume/atom
28.52
ų
c/a Ratio
0.7896
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0040
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.457
Family
Binary Alloy
Matrix Element
Bi · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183505
Reference Citation
The crystal structure and related material properties of Bi3As were obtained from the Materials Project database (MP-ID: mp-1183505, 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_Bi3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93572471
_cell_length_b 6.93572471
_cell_length_c 5.47662200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000679
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3As
_chemical_formula_sum 'Bi6 As2'
_cell_volume 228.15346185
_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
Bi Bi0 1 0.17777000 0.35554100 0.25000000 1.0
Bi Bi1 1 0.64445900 0.82223000 0.25000000 1.0
Bi Bi2 1 0.17777000 0.82223000 0.25000000 1.0
Bi Bi3 1 0.82223000 0.64445900 0.75000000 1.0
Bi Bi4 1 0.35554100 0.17777000 0.75000000 1.0
Bi Bi5 1 0.82223000 0.17777000 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
