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BeTl4

Alexandria ALEX

Alex-ID: agm005409740 · Space group: I4/m (#87)

Basic Information

Formula
BeTl4
Alex-ID
agm005409740
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
133.73
ų
Cell a
6.5257
Å
Cell b
6.5257
Å
Cell c
6.5257
Å
α angle
93.81
°
β angle
93.81
°
γ angle
150.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeTl4
Be
1.00 · 20.0%
Tl
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3414
eV/atom
Formation energy
0.3414
eV/atom
Corrected total energy
-11.4840
eV
Raw total energy
-11.4840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

Tl Be

Computed at

2023-03-17 10:54:23.062606

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: agm005409740).

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 agm005409740
data_agm005409740
_cell_length_a     6.52574
_cell_length_b     6.52574
_cell_length_c     6.52574
_cell_angle_alpha  93.80846
_cell_angle_beta   93.80846
_cell_angle_gamma  150.12999
_cell_volume       133.72856
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.76168 0.43791 0.19959 1.00000
  Tl2 Tl 0.43791 0.23832 0.67623 1.00000
  Tl3 Tl 0.23832 0.56209 0.80041 1.00000
  Tl4 Tl 0.56209 0.76168 0.32377 1.00000
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