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Ba2NbW2

Alexandria ALEX

Alex-ID: agm003003144 · Space group: P4/mbm (#127)

Basic Information

Formula
Ba2NbW2
Alex-ID
agm003003144
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
272.46
ų
Cell a
6.8127
Å
Cell b
6.8127
Å
Cell c
5.8703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NbW2
Nb
2.00 · 20.0%
Ba
4.00 · 40.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
1.1907
eV/atom
Formation energy
1.1437
eV/atom
Corrected total energy
-68.2062
eV
Raw total energy
-68.2062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.2415
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Nb2W5 NbW Ba

Computed at

2016-12-01 16:49:18

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: agm003003144).

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 agm003003144
data_agm003003144
_cell_length_a     6.81273
_cell_length_b     6.81273
_cell_length_c     5.87026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.45829
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.17993 0.67993 0.50000 1.00000
  Ba2 Ba 0.67993 0.82007 0.50000 1.00000
  Ba3 Ba 0.82007 0.32007 0.50000 1.00000
  Ba4 Ba 0.32007 0.17993 0.50000 1.00000
  W1 W 0.36913 0.86913 0.00000 1.00000
  W2 W 0.86913 0.63087 0.00000 1.00000
  W3 W 0.63087 0.13087 0.00000 1.00000
  W4 W 0.13087 0.36913 0.00000 1.00000
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