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BaBe4Tl

Alexandria ALEX

Alex-ID: agm005432944 · Space group: F-43m (#216)

Basic Information

Formula
BaBe4Tl
Alex-ID
agm005432944
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
112.68
ų
Cell a
5.4214
Å
Cell b
5.4214
Å
Cell c
5.4214
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBe4Tl
Ba
1.00 · 16.7%
Be
4.00 · 66.7%
Tl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.8449
eV/atom
Formation energy
0.7094
eV/atom
Corrected total energy
-14.9377
eV
Raw total energy
-14.9377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Be BaTl

Computed at

2023-03-18 07:12:34.062212

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: agm005432944).

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 agm005432944
data_agm005432944
_cell_length_a     5.42144
_cell_length_b     5.42144
_cell_length_c     5.42144
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       112.67509
_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 0.00000 0.00000 1.00000
  Be1 Be 0.82021 0.39326 0.39326 1.00000
  Be2 Be 0.39326 0.39326 0.82021 1.00000
  Be3 Be 0.39326 0.82021 0.39326 1.00000
  Be4 Be 0.39326 0.39326 0.39326 1.00000
  Tl1 Tl 0.75000 0.75000 0.75000 1.00000
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