Navigation

HEAS Data Platform · Materials Science Database

BaTlIF2

Alexandria ALEX

Alex-ID: agm005015231 · Space group: I4mm (#107)

Basic Information

Formula
BaTlIF2
Alex-ID
agm005015231
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
148.04
ų
Cell a
4.5237
Å
Cell b
4.5237
Å
Cell c
7.9098
Å
α angle
106.62
°
β angle
106.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTlIF2
Ba
1.00 · 20.0%
Tl
1.00 · 20.0%
I
1.00 · 20.0%
F
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-2.6560
eV/atom
Corrected total energy
-21.9601
eV
Raw total energy
-21.9601
eV

Electronic Structure

Indirect band gap
3.6458
eV
Direct band gap
3.6641
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

TlI BaF2

Computed at

2022-07-04 05:55:10.182438

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: agm005015231).

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 agm005015231
data_agm005015231
_cell_length_a     4.52367
_cell_length_b     4.52367
_cell_length_c     7.90982
_cell_angle_alpha  106.61582
_cell_angle_beta   106.61582
_cell_angle_gamma  90.00000
_cell_volume       148.03778
_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 0.15451 0.15451 0.30902 1.00000
  Tl1 Tl 0.84859 0.84859 0.69719 1.00000
  I1 I 0.51332 0.51332 0.02665 1.00000
  F1 F 0.74179 0.24179 0.48357 1.00000
  F2 F 0.24179 0.74179 0.48357 1.00000
Get direct link