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Ba3W

Alexandria ALEX

Alex-ID: agm005495839 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3W
Alex-ID
agm005495839
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
321.11
ų
Cell a
11.0350
Å
Cell b
11.0350
Å
Cell c
11.0350
Å
α angle
150.70
°
β angle
150.70
°
γ angle
41.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3W
Ba
6.00 · 75.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1700
eV/atom
Formation energy
1.1700
eV/atom
Corrected total energy
-28.0826
eV
Raw total energy
-28.0826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7158
Total magnetisation
5.5119
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

W Ba

Computed at

2023-03-18 08:43:36.157344

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: agm005495839).

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 agm005495839
data_agm005495839
_cell_length_a     11.03498
_cell_length_b     11.03498
_cell_length_c     11.03498
_cell_angle_alpha  150.69770
_cell_angle_beta   150.69770
_cell_angle_gamma  41.91821
_cell_volume       321.11205
_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
  Ba1 Ba 0.00000 0.50000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.75000 0.25000 0.50000 1.00000
  Ba4 Ba 0.25000 0.75000 0.50000 1.00000
  Ba5 Ba 0.87325 0.87325 0.00000 1.00000
  Ba6 Ba 0.12675 0.12675 0.00000 1.00000
  W1 W 0.63169 0.63169 0.00000 1.00000
  W2 W 0.36831 0.36831 0.00000 1.00000
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