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Ba(GaTe)2

Alexandria ALEX

Alex-ID: agm002978752 · Space group: P4/mbm (#127)

Basic Information

Formula
Ba(GaTe)2
Alex-ID
agm002978752
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
356.31
ų
Cell a
8.9421
Å
Cell b
8.9421
Å
Cell c
4.4560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(GaTe)2
Te
4.00 · 40.0%
Ba
2.00 · 20.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4291
eV/atom
Formation energy
-0.4348
eV/atom
Corrected total energy
-32.8778
eV
Raw total energy
-32.8778
eV

Electronic Structure

Indirect band gap
0.3511
eV
Direct band gap
0.3602
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

GaTe Ga BaTe

Computed at

2017-06-29 00:51:25

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: agm002978752).

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 agm002978752
data_agm002978752
_cell_length_a     8.94207
_cell_length_b     8.94207
_cell_length_c     4.45602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.30611
_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
  Te1 Te 0.33198 0.83198 0.00000 1.00000
  Te2 Te 0.83198 0.66802 0.00000 1.00000
  Te3 Te 0.66802 0.16802 0.00000 1.00000
  Te4 Te 0.16802 0.33198 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.11227 0.61227 0.50000 1.00000
  Ga2 Ga 0.61227 0.88773 0.50000 1.00000
  Ga3 Ga 0.88773 0.38773 0.50000 1.00000
  Ga4 Ga 0.38773 0.11227 0.50000 1.00000
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