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BaW

Alexandria ALEX

Alex-ID: agm004046239 · Space group: Imma (#74)

Basic Information

Formula
BaW
Alex-ID
agm004046239
Elements
2
Sites
4
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
124.68
ų
Cell a
6.7421
Å
Cell b
6.7387
Å
Cell c
3.6814
Å
α angle
74.15
°
β angle
74.16
°
γ angle
51.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaW
Ba
2.00 · 50.0%
W
2.00 · 50.0%

Energy & Stability

Energy above hull
1.0356
eV/atom
Formation energy
1.0356
eV/atom
Corrected total energy
-25.6095
eV
Raw total energy
-25.6095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
4.1998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1601_spg74

Decomposition

W Ba

Computed at

2022-09-15 09:43:15

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: agm004046239).

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 agm004046239
data_agm004046239
_cell_length_a     6.74208
_cell_length_b     6.73868
_cell_length_c     3.68143
_cell_angle_alpha  74.14781
_cell_angle_beta   74.15602
_cell_angle_gamma  51.46746
_cell_volume       124.68068
_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 0.10331 0.93650 0.98010 1.00000
  Ba2 Ba 0.81336 0.64684 0.76990 1.00000
  W1 W 0.52755 0.36046 0.55600 1.00000
  W2 W 0.38912 0.22288 0.19400 1.00000
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