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Ba8TeSe4

Alexandria ALEX

Alex-ID: agm097705945 · Space group: Pm (#6)

Basic Information

Formula
Ba8TeSe4
Alex-ID
agm097705945
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
591.70
ų
Cell a
4.4624
Å
Cell b
12.9619
Å
Cell c
12.3274
Å
α angle
56.08
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8TeSe4
Ba
8.00 · 61.5%
Te
1.00 · 7.7%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-1.3613
eV/atom
Corrected total energy
-50.1835
eV
Raw total energy
-50.1835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.1898
Total magnetisation
0.2932
μB

Additional Information

Prototype ID

AB4C8_1166_spg8

Decomposition

Ba7Te5Se Ba BaSe

Computed at

2025-06-18 17:49:22

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: agm097705945).

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 agm097705945
data_agm097705945
_cell_length_a     4.46243
_cell_length_b     12.96193
_cell_length_c     12.32742
_cell_angle_alpha  56.08097
_cell_angle_beta   89.98979
_cell_angle_gamma  90.00981
_cell_volume       591.69876
_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 0.84579 0.93209 0.05585 1.00000
  Ba2 Ba 0.34570 0.57924 0.34644 1.00000
  Ba3 Ba 0.34575 0.70495 0.59275 1.00000
  Ba4 Ba 0.84603 0.17404 0.55134 1.00000
  Ba5 Ba 0.84652 0.05740 0.28690 1.00000
  Ba6 Ba 0.34923 0.43509 0.12292 1.00000
  Ba7 Ba 0.34526 0.33340 0.81855 1.00000
  Ba8 Ba 0.34595 0.79025 0.85068 1.00000
  Te1 Te 0.34594 0.07775 0.80115 1.00000
  Se1 Se 0.34595 0.86884 0.28052 1.00000
  Se2 Se 0.84639 0.65516 0.10262 1.00000
  Se3 Se 0.84560 0.50247 0.58401 1.00000
  Se4 Se 0.84590 0.88932 0.60628 1.00000
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