Basic Information
Formula
B12W
MP-ID
mp-1001602
Elements
2
Sites
13
Density
5.2747
g/cm³
Volume
98.72
ų
Cell a
5.1876
Å
Cell b
5.1876
Å
Cell c
5.1876
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.97 | 4.2357 | 100.0 | (1,1,1) |
| 24.26 | 3.6682 | 71.5 | (1,1,0) |
| 34.58 | 2.5938 | 44.2 | (2,1,1) |
| 40.79 | 2.2120 | 96.0 | (2,2,1) |
| 42.69 | 2.1178 | 29.2 | (2,2,2) |
| 49.71 | 1.8341 | 11.4 | (2,2,0) |
| 54.52 | 1.6831 | 32.8 | (3,2,2) |
| 56.06 | 1.6405 | 24.4 | (3,2,1) |
| 61.97 | 1.4975 | 27.7 | (3,3,2) |
| 66.19 | 1.4119 | 16.7 | (3,3,3) |
| 72.94 | 1.2969 | 5.8 | (4,2,2) |
| 76.88 | 1.2401 | 30.2 | (4,3,2) |
| 78.17 | 1.2227 | 19.8 | (4,1,1) |
| 83.30 | 1.1600 | 9.8 | (4,3,1) |
| 87.11 | 1.1188 | 9.7 | (4,4,3) |
| 88.38 | 1.1060 | 7.0 | (4,4,2) |
Energy Properties
Formation Energy/atom
0.20835
eV/atom
Energy/atom
-10.52427
eV/atom
Energy above Hull
0.2824
eV/atom
Uncorrected Energy
-6.9568
eV/atom
Volume/atom
7.59
ų
c/a Ratio
1.0000
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
238.944
GPa
GVRH
123.500
GPa
Young's Modulus E
316.049
GPa
Poisson Ratio ν
0.280
Pugh Ratio K/G
1.935
Vickers Hardness Est.
12.463
GPa
Ductility
Brittle
Anisotropy
2.125
Lame λ
156.611
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.923
Element Family
Metalloid-Nonmetal
Solute Fraction
0.077
Interstitial Fraction
0.923
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.1250
Homogeneous Poisson ν
0.2800
Debye Temperature
816.4
K
Sound Velocity
5,391.0
m/s
Homogeneity
0.2800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001602
Reference Citation
The crystal structure and related material properties of B12W were obtained from the Materials Project database (MP-ID: mp-1001602, 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_B12W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18761253
_cell_length_b 5.18761253
_cell_length_c 5.18761253
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B12W
_chemical_formula_sum 'B12 W1'
_cell_volume 98.71601028
_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 0.50000000 0.84058700 0.50000000 1.0
B B1 1 0.84058700 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.84058700 0.15941300 1.0
B B3 1 0.15941300 0.50000000 0.84058700 1.0
B B4 1 0.84058700 0.50000000 0.15941300 1.0
B B5 1 0.50000000 0.50000000 0.84058700 1.0
B B6 1 0.15941300 0.84058700 0.50000000 1.0
B B7 1 0.50000000 0.15941300 0.84058700 1.0
B B8 1 0.50000000 0.50000000 0.15941300 1.0
B B9 1 0.84058700 0.15941300 0.50000000 1.0
B B10 1 0.15941300 0.50000000 0.50000000 1.0
B B11 1 0.50000000 0.15941300 0.50000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
