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Be8Nb3W

Alexandria ALEX

Alex-ID: agm050604192 · Space group: R3m (#160)

Basic Information

Formula
Be8Nb3W
Alex-ID
agm050604192
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
136.42
ų
Cell a
7.9472
Å
Cell b
7.9472
Å
Cell c
7.9472
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be8Nb3W
Be
8.00 · 66.7%
Nb
3.00 · 25.0%
W
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.2208
eV/atom
Corrected total energy
-75.6220
eV
Raw total energy
-75.6220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2457
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Be2Nb2W Be3Nb Be2W

Computed at

2024-09-13 11:03:10.408395

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: agm050604192).

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 agm050604192
data_agm050604192
_cell_length_a     7.94716
_cell_length_b     7.94716
_cell_length_c     7.94716
_cell_angle_alpha  33.53279
_cell_angle_beta   33.53279
_cell_angle_gamma  33.53279
_cell_volume       136.42405
_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 0.43571 0.43571 0.93702 1.00000
  Be2 Be 0.93715 0.93715 0.44160 1.00000
  Be3 Be 0.93702 0.43571 0.43571 1.00000
  Be4 Be 0.44160 0.93715 0.93715 1.00000
  Be5 Be 0.18748 0.18748 0.18748 1.00000
  Be6 Be 0.68808 0.68808 0.68808 1.00000
  Be7 Be 0.43571 0.93702 0.43571 1.00000
  Be8 Be 0.93715 0.44160 0.93715 1.00000
  Nb1 Nb 0.37521 0.37521 0.37521 1.00000
  Nb2 Nb 0.99877 0.99877 0.99877 1.00000
  Nb3 Nb 0.50153 0.50153 0.50153 1.00000
  W1 W 0.87458 0.87458 0.87458 1.00000
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