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BaGa2TeO8

Alexandria ALEX

Alex-ID: agm004900749 · Space group: P-1 (#2)

Basic Information

Formula
BaGa2TeO8
Alex-ID
agm004900749
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.30
ų
Cell a
4.6017
Å
Cell b
4.6567
Å
Cell c
7.6500
Å
α angle
94.63
°
β angle
90.19
°
γ angle
88.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGa2TeO8
Ba
1.00 · 8.3%
Ga
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-1.9723
eV/atom
Corrected total energy
-74.4567
eV
Raw total energy
-68.8384
eV

Electronic Structure

Indirect band gap
1.7635
eV
Direct band gap
1.9542
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_549_spg2

Decomposition

BaTeO4 Ga2TeO6 BaO10 Ga2O3

Computed at

2023-01-03 01:53:05.505741

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: agm004900749).

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 agm004900749
data_agm004900749
_cell_length_a     4.60172
_cell_length_b     4.65671
_cell_length_c     7.65003
_cell_angle_alpha  94.63159
_cell_angle_beta   90.19201
_cell_angle_gamma  88.02312
_cell_volume       163.29887
_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 0.00000 0.50000 1.00000
  Ga1 Ga 0.49706 0.48579 0.81520 1.00000
  Ga2 Ga 0.50294 0.51421 0.18480 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20495 0.82422 0.18820 1.00000
  O2 O 0.70596 0.70252 0.00116 1.00000
  O3 O 0.80437 0.22157 0.20016 1.00000
  O4 O 0.79505 0.17578 0.81180 1.00000
  O5 O 0.29404 0.29748 0.99884 1.00000
  O6 O 0.19563 0.77843 0.79984 1.00000
  O7 O 0.47596 0.61783 0.44059 1.00000
  O8 O 0.52404 0.38217 0.55941 1.00000
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