BAs
弹性数据 ELAMP-ID: mp-10044 · Space group: F-43m (#216)
Basic Information
Formula
BAs
MP-ID
mp-10044
Elements
2
Sites
2
Density
5.0876
g/cm³
Volume
27.98
ų
Cell a
3.4077
Å
Cell b
3.4077
Å
Cell c
3.4077
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.17 | 2.7824 | 100.0 | (1,1,1) |
| 37.32 | 2.4096 | 39.9 | (1,1,0) |
| 53.80 | 1.7039 | 39.9 | (2,1,1) |
| 64.09 | 1.4531 | 39.8 | (2,2,1) |
| 67.30 | 1.3912 | 9.5 | (2,2,2) |
| 79.56 | 1.2048 | 6.3 | (2,2,0) |
| 88.42 | 1.1056 | 16.9 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.04164
eV/atom
Energy/atom
-11.06858
eV/atom
Energy above Hull
0.0804
eV/atom
Uncorrected Energy
-5.6882
eV/atom
Volume/atom
13.99
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.202
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
KVRH
131.927
GPa
GVRH
124.769
GPa
Young's Modulus E
284.591
GPa
Poisson Ratio ν
0.140
Pugh Ratio K/G
1.057
Vickers Hardness Est.
28.543
GPa
Ductility
Ductile
Anisotropy
0.153
Lame λ
48.748
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1530
Homogeneous Poisson ν
0.1400
Debye Temperature
1,338.6
K
Sound Velocity
5,434.1
m/s
Homogeneity
0.1400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10044
Reference Citation
The crystal structure and related material properties of BAs were obtained from the Materials Project database (MP-ID: mp-10044, 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_BAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40772718
_cell_length_b 3.40772718
_cell_length_c 3.40772718
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BAs
_chemical_formula_sum 'B1 As1'
_cell_volume 27.98204548
_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
B B0 1 0.75000000 0.75000000 0.75000000 1.0
As As1 1 0.00000000 0.00000000 0.00000000 1.0
