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Ba5TeSe4

Alexandria ALEX

Alex-ID: agm006090761 · Space group: Immm (#71)

Basic Information

Formula
Ba5TeSe4
Alex-ID
agm006090761
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
387.52
ų
Cell a
4.7747
Å
Cell b
6.7809
Å
Cell c
12.6671
Å
α angle
105.52
°
β angle
100.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5TeSe4
Ba
5.00 · 50.0%
Te
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.9845
eV/atom
Corrected total energy
-46.5630
eV
Raw total energy
-46.5630
eV

Electronic Structure

Indirect band gap
1.8168
eV
Direct band gap
1.9476
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

BaTe BaSe

Computed at

2023-10-18 02:24:10

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: agm006090761).

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 agm006090761
data_agm006090761
_cell_length_a     4.77472
_cell_length_b     6.78086
_cell_length_c     12.66705
_cell_angle_alpha  105.52490
_cell_angle_beta   100.86352
_cell_angle_gamma  90.00000
_cell_volume       387.52066
_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 0.60644 0.10644 0.21288 1.00000
  Ba2 Ba 0.80115 0.30115 0.60229 1.00000
  Ba3 Ba 0.19885 0.69885 0.39771 1.00000
  Ba4 Ba 0.00000 0.50000 0.00000 1.00000
  Ba5 Ba 0.39356 0.89356 0.78712 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39899 0.39899 0.79798 1.00000
  Se2 Se 0.79732 0.79732 0.59464 1.00000
  Se3 Se 0.20268 0.20268 0.40536 1.00000
  Se4 Se 0.60101 0.60101 0.20202 1.00000
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