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Ba6Te

Alexandria ALEX

Alex-ID: agm089506366 · Space group: Cm (#8)

Basic Information

Formula
Ba6Te
Alex-ID
agm089506366
Elements
2
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
874.56
ų
Cell a
10.5046
Å
Cell b
10.5056
Å
Cell c
8.0692
Å
α angle
82.94
°
β angle
82.92
°
γ angle
84.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Te
Ba
12.00 · 85.7%
Te
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-0.3774
eV/atom
Corrected total energy
-34.6398
eV
Raw total energy
-34.6398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
23.1133
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6_470_spg4

Decomposition

BaTe Ba

Computed at

2025-03-29 01:37:23.270891

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: agm089506366).

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 agm089506366
data_agm089506366
_cell_length_a     10.50463
_cell_length_b     10.50561
_cell_length_c     8.06924
_cell_angle_alpha  82.93667
_cell_angle_beta   82.92367
_cell_angle_gamma  84.90511
_cell_volume       874.55596
_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 0.45074 0.45077 0.98424 1.00000
  Ba2 Ba 0.97459 0.97449 0.44205 1.00000
  Ba3 Ba 0.89650 0.53521 0.71397 1.00000
  Ba4 Ba 0.04866 0.37873 0.21514 1.00000
  Ba5 Ba 0.79148 0.14290 0.96648 1.00000
  Ba6 Ba 0.14319 0.79137 0.96620 1.00000
  Ba7 Ba 0.71271 0.71274 0.21355 1.00000
  Ba8 Ba 0.21282 0.21278 0.71473 1.00000
  Ba9 Ba 0.63551 0.28904 0.46092 1.00000
  Ba10 Ba 0.28888 0.63552 0.46074 1.00000
  Ba11 Ba 0.53529 0.89678 0.71383 1.00000
  Ba12 Ba 0.37879 0.04867 0.21503 1.00000
  Te1 Te 0.84327 0.84320 0.82676 1.00000
  Te2 Te 0.58756 0.58779 0.60635 1.00000
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