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Be2W

Alexandria ALEX

Alex-ID: agm005459273 · Space group: I4_1/amd (#141)

Basic Information

Formula
Be2W
Alex-ID
agm005459273
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
61.41
ų
Cell a
6.1815
Å
Cell b
6.1815
Å
Cell c
6.1815
Å
α angle
149.30
°
β angle
149.30
°
γ angle
43.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2W
Be
4.00 · 66.7%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
-0.1160
eV/atom
Corrected total energy
-41.5072
eV
Raw total energy
-41.5072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
1.0663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Be2W

Computed at

2023-03-18 07:08:39.204940

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: agm005459273).

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 agm005459273
data_agm005459273
_cell_length_a     6.18148
_cell_length_b     6.18148
_cell_length_c     6.18148
_cell_angle_alpha  149.29504
_cell_angle_beta   149.29504
_cell_angle_gamma  43.97720
_cell_volume       61.40887
_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 0.58302 0.58302 0.00000 1.00000
  Be2 Be 0.16698 0.66698 0.50000 1.00000
  Be3 Be 0.41698 0.41698 0.00000 1.00000
  Be4 Be 0.33302 0.83302 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.75000 0.25000 0.50000 1.00000
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