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BaLiTeF

Alexandria ALEX

Alex-ID: agm005203141 · Space group: P4/nmm (#129)

Basic Information

Formula
BaLiTeF
Alex-ID
agm005203141
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
202.82
ų
Cell a
4.5373
Å
Cell b
4.5373
Å
Cell c
9.8516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiTeF
Ba
2.00 · 25.0%
Li
2.00 · 25.0%
Te
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-2.4324
eV/atom
Corrected total energy
-36.2568
eV
Raw total energy
-36.2568
eV

Electronic Structure

Indirect band gap
2.6158
eV
Direct band gap
2.6158
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

BaTe LiF

Computed at

2022-08-07 14:04:19.963793

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: agm005203141).

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 agm005203141
data_agm005203141
_cell_length_a     4.53731
_cell_length_b     4.53731
_cell_length_c     9.85162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.81728
_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 0.00000 0.50000 0.85103 1.00000
  Ba2 Ba 0.50000 0.00000 0.14897 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.66808 1.00000
  Te2 Te 0.00000 0.50000 0.33192 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.00000 0.00000 0.00000 1.00000
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