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Be2Tl

Alexandria ALEX

Alex-ID: agm005481013 · Space group: I4_1/amd (#141)

Basic Information

Formula
Be2Tl
Alex-ID
agm005481013
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
94.75
ų
Cell a
6.5284
Å
Cell b
6.5284
Å
Cell c
6.5284
Å
α angle
144.19
°
β angle
144.19
°
γ angle
51.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Tl
Be
4.00 · 66.7%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7214
eV/atom
Formation energy
0.7214
eV/atom
Corrected total energy
-15.3090
eV
Raw total energy
-15.3090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
2.2933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_232_spg141

Decomposition

Tl Be

Computed at

2023-03-18 07:09:05.602862

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: agm005481013).

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 agm005481013
data_agm005481013
_cell_length_a     6.52839
_cell_length_b     6.52839
_cell_length_c     6.52839
_cell_angle_alpha  144.18546
_cell_angle_beta   144.18546
_cell_angle_gamma  51.55006
_cell_volume       94.75272
_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 0.59480 0.59480 0.00000 1.00000
  Be2 Be 0.15520 0.65520 0.50000 1.00000
  Be3 Be 0.40520 0.40520 0.00000 1.00000
  Be4 Be 0.34480 0.84480 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
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