BAu
Traditional Materials TRAMP-ID: mp-1183149 · Space group: P6_3mc (#186)
Basic Information
Formula
BAu
MP-ID
mp-1183149
Elements
2
Sites
4
Density
10.9334
g/cm³
Volume
63.11
ų
Cell a
3.5098
Å
Cell b
3.5098
Å
Cell c
5.9160
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.38 | 3.0396 | 26.2 | (1,0,-1,0) |
| 30.21 | 2.9580 | 29.7 | (0,0,0,2) |
| 33.14 | 2.7036 | 100.0 | (1,0,-1,1) |
| 42.65 | 2.1199 | 17.8 | (1,0,-1,2) |
| 52.12 | 1.7549 | 21.4 | (2,-1,-1,0) |
| 55.55 | 1.6543 | 26.1 | (1,0,-1,3) |
| 60.96 | 1.5198 | 3.3 | (2,0,-2,0) |
| 61.43 | 1.5093 | 24.5 | (2,-1,-1,2) |
| 62.83 | 1.4790 | 3.6 | (0,0,0,4) |
| 63.17 | 1.4720 | 16.2 | (2,0,-2,1) |
| 69.54 | 1.3518 | 4.3 | (2,0,-2,2) |
| 70.86 | 1.3299 | 3.8 | (1,0,-1,4) |
| 79.65 | 1.2038 | 9.5 | (2,0,-2,3) |
| 84.29 | 1.1489 | 2.8 | (3,-1,-2,0) |
| 85.95 | 1.1309 | 9.6 | (2,-1,-1,4) |
| 86.25 | 1.1278 | 14.6 | (3,-1,-2,1) |
| 88.72 | 1.1026 | 7.5 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
0.84045
eV/atom
Energy/atom
-28.12521
eV/atom
Energy above Hull
0.8405
eV/atom
Uncorrected Energy
-4.1362
eV/atom
Volume/atom
15.78
ų
c/a Ratio
1.6856
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
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
B · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
B · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183149
Reference Citation
The crystal structure and related material properties of BAu were obtained from the Materials Project database (MP-ID: mp-1183149, 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_BAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50980003
_cell_length_b 3.50980003
_cell_length_c 5.91601000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000062
_symmetry_Int_Tables_number 1
_chemical_formula_structural BAu
_chemical_formula_sum 'B2 Au2'
_cell_volume 63.11379223
_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
B B0 1 0.66666700 0.33333300 0.87279500 1.0
B B1 1 0.33333300 0.66666700 0.37279500 1.0
Au Au2 1 0.66666700 0.33333300 0.50220300 1.0
Au Au3 1 0.33333300 0.66666700 0.00220300 1.0
