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BaTeF5

Alexandria ALEX

Alex-ID: agm005807344 · Space group: C2/c (#15)

Basic Information

Formula
BaTeF5
Alex-ID
agm005807344
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
319.10
ų
Cell a
9.0111
Å
Cell b
9.0111
Å
Cell c
6.4929
Å
α angle
104.93
°
β angle
99.93
°
γ angle
133.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTeF5
Ba
2.00 · 14.3%
Te
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
-2.9579
eV/atom
Corrected total energy
-65.7453
eV
Raw total energy
-65.7453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.4343
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC5_345_spg15

Decomposition

BaTeF6 Te BaF2

Computed at

2023-07-14 05:10:44.409899

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: agm005807344).

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 agm005807344
data_agm005807344
_cell_length_a     9.01107
_cell_length_b     9.01107
_cell_length_c     6.49288
_cell_angle_alpha  104.92757
_cell_angle_beta   99.93292
_cell_angle_gamma  133.63792
_cell_volume       319.09742
_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 0.53068 0.78068 0.25000 1.00000
  Ba2 Ba 0.46932 0.21932 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  F1 F 0.23406 0.13657 0.34868 1.00000
  F2 F 0.30812 0.78714 0.49100 1.00000
  F3 F 0.21211 0.61462 0.84868 1.00000
  F4 F 0.89599 0.14599 0.25000 1.00000
  F5 F 0.29614 0.31711 0.00900 1.00000
  F6 F 0.70386 0.68289 0.99100 1.00000
  F7 F 0.10401 0.85401 0.75000 1.00000
  F8 F 0.78789 0.38538 0.15132 1.00000
  F9 F 0.69188 0.21286 0.50900 1.00000
  F10 F 0.76594 0.86343 0.65132 1.00000
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