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Be4Tl3

Alexandria ALEX

Alex-ID: agm005487402 · Space group: P6/mmm (#191)

Basic Information

Formula
Be4Tl3
Alex-ID
agm005487402
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
141.32
ų
Cell a
6.2948
Å
Cell b
6.2948
Å
Cell c
4.1182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4Tl3
Be
4.00 · 57.1%
Tl
3.00 · 42.9%

Energy & Stability

Energy above hull
0.9850
eV/atom
Formation energy
0.9850
eV/atom
Corrected total energy
-15.1087
eV
Raw total energy
-15.1087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7457
Total magnetisation
0.3179
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

Tl Be

Computed at

2023-03-17 22:32:13.465209

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: agm005487402).

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 agm005487402
data_agm005487402
_cell_length_a     6.29483
_cell_length_b     6.29483
_cell_length_c     4.11824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.32236
_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 0.25146 1.00000
  Be2 Be 0.00000 0.00000 0.74854 1.00000
  Be3 Be 0.66667 0.33333 0.50000 1.00000
  Be4 Be 0.33333 0.66667 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
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