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BeTlCo4

Alexandria ALEX

Alex-ID: agm005437084 · Space group: F-43m (#216)

Basic Information

Formula
BeTlCo4
Alex-ID
agm005437084
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
77.75
ų
Cell a
4.7907
Å
Cell b
4.7907
Å
Cell c
4.7907
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeTlCo4
Be
1.00 · 16.7%
Tl
1.00 · 16.7%
Co
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5391
eV/atom
Formation energy
0.4396
eV/atom
Corrected total energy
-31.9500
eV
Raw total energy
-31.9500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.4830
Total magnetisation
5.4375
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Co Tl BeCo

Computed at

2023-03-19 05:22:59.366412

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: agm005437084).

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 agm005437084
data_agm005437084
_cell_length_a     4.79068
_cell_length_b     4.79068
_cell_length_c     4.79068
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       77.74550
_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 0.75000 0.75000 0.75000 1.00000
  Co1 Co 0.87781 0.37406 0.37406 1.00000
  Co2 Co 0.37406 0.37406 0.87781 1.00000
  Co3 Co 0.37406 0.87781 0.37406 1.00000
  Co4 Co 0.37406 0.37406 0.37406 1.00000
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