Navigation

HEAS Data Platform · Materials Science Database

Be7B2W3

Alexandria ALEX

Alex-ID: agm101142148 · Space group: R-3m (#166)

Basic Information

Formula
Be7B2W3
Alex-ID
agm101142148
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
111.94
ų
Cell a
7.2310
Å
Cell b
7.2310
Å
Cell c
7.2310
Å
α angle
35.15
°
β angle
35.15
°
γ angle
35.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be7B2W3
Be
7.00 · 58.3%
B
2.00 · 16.7%
W
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.1688
eV/atom
Corrected total energy
-80.3236
eV
Raw total energy
-80.3236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

BeB2 Be2W

Computed at

2025-05-15 16:00:29

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: agm101142148).

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 agm101142148
data_agm101142148
_cell_length_a     7.23100
_cell_length_b     7.23100
_cell_length_c     7.23100
_cell_angle_alpha  35.15274
_cell_angle_beta   35.15274
_cell_angle_gamma  35.15274
_cell_volume       111.93931
_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
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.42376 0.42376 0.92891 1.00000
  Be3 Be 0.92891 0.42376 0.42376 1.00000
  Be4 Be 0.42376 0.92891 0.42376 1.00000
  Be5 Be 0.57624 0.57624 0.07109 1.00000
  Be6 Be 0.57624 0.07109 0.57624 1.00000
  Be7 Be 0.07109 0.57624 0.57624 1.00000
  B1 B 0.66530 0.66530 0.66530 1.00000
  B2 B 0.33470 0.33470 0.33470 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.85347 0.85347 0.85347 1.00000
  W3 W 0.14653 0.14653 0.14653 1.00000
Get direct link