B5W2
Traditional Materials TRAMP-ID: mp-8079 · Space group: R-3m (#166)
Basic Information
Formula
B5W2
MP-ID
mp-8079
Elements
2
Sites
7
Density
11.7651
g/cm³
Volume
59.52
ų
Cell a
7.3763
Å
Cell b
7.3763
Å
Cell c
7.3763
Å
α Angle
24.25
°
β Angle
24.25
°
γ Angle
24.25
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 12.37 | 7.1560 | 7.1 | (1,1,1) |
| 24.89 | 3.5780 | 100.0 | (2,2,2) |
| 33.65 | 2.6632 | 47.7 | (0,0,1) |
| 33.65 | 2.6632 | 95.4 | (1,0,0) |
| 34.44 | 2.6038 | 53.2 | (1,1,0) |
| 37.46 | 2.4005 | 5.7 | (1,1,2) |
| 37.46 | 2.4005 | 11.4 | (2,1,1) |
| 37.71 | 2.3853 | 6.9 | (3,3,3) |
| 39.60 | 2.2759 | 69.3 | (2,2,1) |
| 44.88 | 2.0197 | 91.9 | (3,2,2) |
| 47.94 | 1.8977 | 31.5 | (3,2,3) |
| 47.94 | 1.8977 | 15.7 | (3,3,2) |
| 51.05 | 1.7890 | 17.5 | (4,4,4) |
| 58.47 | 1.5785 | 7.7 | (4,3,4) |
| 58.47 | 1.5785 | 3.9 | (4,4,3) |
| 59.67 | 1.5496 | 45.2 | (1,0,-1) |
| 65.18 | 1.4312 | 3.8 | (5,5,5) |
| 65.66 | 1.4220 | 15.0 | (2,1,3) |
| 65.66 | 1.4220 | 30.0 | (3,2,1) |
| 66.48 | 1.4065 | 8.1 | (4,4,5) |
| 66.48 | 1.4065 | 16.3 | (5,4,4) |
| 70.28 | 1.3394 | 5.9 | (1,1,-1) |
| 70.28 | 1.3394 | 11.7 | (1,-1,1) |
| 70.75 | 1.3316 | 6.9 | (2,0,0) |
Energy Properties
Formation Energy/atom
0.25937
eV/atom
Energy/atom
-19.66454
eV/atom
Energy above Hull
0.5343
eV/atom
Uncorrected Energy
-8.2244
eV/atom
Volume/atom
8.50
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
0.0143
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.714
Element Family
N/A
Solute Fraction
0.286
Interstitial Fraction
0.714
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.522
Family
Binary Alloy
Matrix Element
B · 0.714
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8079
Reference Citation
The crystal structure and related material properties of B5W2 were obtained from the Materials Project database (MP-ID: mp-8079, 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_B5W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37628618
_cell_length_b 7.37628618
_cell_length_c 7.37628661
_cell_angle_alpha 24.25374530
_cell_angle_beta 24.25374530
_cell_angle_gamma 24.25374412
_symmetry_Int_Tables_number 1
_chemical_formula_structural B5W2
_chemical_formula_sum 'B5 W2'
_cell_volume 59.52405036
_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 0.50000000 0.50000000 1.0
B B1 1 0.81491800 0.81491800 0.81491800 1.0
B B2 1 0.33109000 0.33109000 0.33109000 1.0
B B3 1 0.66891000 0.66891000 0.66891000 1.0
B B4 1 0.18508200 0.18508200 0.18508200 1.0
W W5 1 0.92355800 0.92355800 0.92355800 1.0
W W6 1 0.07644200 0.07644200 0.07644200 1.0
