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Be4Tl5

Alexandria ALEX

Alex-ID: agm005504286 · Space group: I4/mmm (#139)

Basic Information

Formula
Be4Tl5
Alex-ID
agm005504286
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.92
ų
Cell a
7.9695
Å
Cell b
7.9695
Å
Cell c
7.9695
Å
α angle
92.95
°
β angle
92.95
°
γ angle
153.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4Tl5
Be
4.00 · 44.4%
Tl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6103
eV/atom
Formation energy
0.6103
eV/atom
Corrected total energy
-21.2431
eV
Raw total energy
-21.2431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_51_spg139

Decomposition

Tl Be

Computed at

2023-03-19 12:01:36.357544

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: agm005504286).

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 agm005504286
data_agm005504286
_cell_length_a     7.96945
_cell_length_b     7.96945
_cell_length_c     7.96945
_cell_angle_alpha  92.95271
_cell_angle_beta   92.95271
_cell_angle_gamma  153.76346
_cell_volume       217.92152
_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 0.41232 0.00000 0.41232 1.00000
  Be2 Be 0.58768 0.00000 0.58768 1.00000
  Be3 Be 0.00000 0.58768 0.58768 1.00000
  Be4 Be 0.00000 0.41232 0.41232 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.33049 0.66951 0.00000 1.00000
  Tl3 Tl 0.66951 0.33049 0.00000 1.00000
  Tl4 Tl 0.66951 0.66951 0.33902 1.00000
  Tl5 Tl 0.33049 0.33049 0.66098 1.00000
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