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B5W2

Alexandria ALEX

Alex-ID: agm005257263 · Space group: P6_3/mmc (#194)

Basic Information

Formula
B5W2
Alex-ID
agm005257263
Elements
2
Sites
14
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
119.14
ų
Cell a
3.1119
Å
Cell b
3.1119
Å
Cell c
14.2062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B5W2
B
10.00 · 71.4%
W
4.00 · 28.6%

Energy & Stability

Energy above hull
0.5961
eV/atom
Formation energy
0.2819
eV/atom
Corrected total energy
-114.6402
eV
Raw total energy
-114.6402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
6.6602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_158_spg194

Decomposition

B2W B

Computed at

2023-05-06 14:39:04.721100

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257263).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005257263
data_agm005257263
_cell_length_a     3.11191
_cell_length_b     3.11191
_cell_length_c     14.20619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       119.14107
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  B1 B 0.33333 0.66667 0.97203 1.00000
  B2 B 0.66667 0.33333 0.47203 1.00000
  B3 B 0.00000 0.00000 0.00000 1.00000
  B4 B 0.33333 0.66667 0.52797 1.00000
  B5 B 0.00000 0.00000 0.25000 1.00000
  B6 B 0.66667 0.33333 0.25000 1.00000
  B7 B 0.66667 0.33333 0.02797 1.00000
  B8 B 0.33333 0.66667 0.75000 1.00000
  B9 B 0.00000 0.00000 0.75000 1.00000
  B10 B 0.00000 0.00000 0.50000 1.00000
  W1 W 0.66667 0.33333 0.86259 1.00000
  W2 W 0.33333 0.66667 0.13741 1.00000
  W3 W 0.33333 0.66667 0.36259 1.00000
  W4 W 0.66667 0.33333 0.63741 1.00000
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