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BaTe5

Alexandria ALEX

Alex-ID: agm005546485 · Space group: P2_1/m (#11)

Basic Information

Formula
BaTe5
Alex-ID
agm005546485
Elements
2
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
512.31
ų
Cell a
7.4294
Å
Cell b
6.5309
Å
Cell c
10.8483
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTe5
Ba
2.00 · 16.7%
Te
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.4920
eV/atom
Corrected total energy
-41.1660
eV
Raw total energy
-41.1660
eV

Electronic Structure

Indirect band gap
0.2985
eV
Direct band gap
0.6561
eV
DOS at Fermi level
0.5688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_85_spg11

Decomposition

BaTe Te

Computed at

2023-05-29 07:33:06.760375

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: agm005546485).

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 agm005546485
data_agm005546485
_cell_length_a     7.42939
_cell_length_b     6.53092
_cell_length_c     10.84833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.27152
_cell_volume       512.31070
_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 0.07587 0.79117 0.25000 1.00000
  Ba2 Ba 0.92413 0.20883 0.75000 1.00000
  Te1 Te 0.84820 0.23513 0.25000 1.00000
  Te2 Te 0.15180 0.76487 0.75000 1.00000
  Te3 Te 0.47016 0.13316 0.38511 1.00000
  Te4 Te 0.52984 0.86684 0.88511 1.00000
  Te5 Te 0.52984 0.86684 0.61489 1.00000
  Te6 Te 0.47016 0.13316 0.11489 1.00000
  Te7 Te 0.13573 0.38261 0.45079 1.00000
  Te8 Te 0.86427 0.61739 0.95079 1.00000
  Te9 Te 0.86427 0.61739 0.54921 1.00000
  Te10 Te 0.13573 0.38261 0.04921 1.00000
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