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Be(TlGa3)2

Alexandria ALEX

Alex-ID: agm097132166 · Space group: P4/mmm (#123)

Basic Information

Formula
Be(TlGa3)2
Alex-ID
agm097132166
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.31
ų
Cell a
4.7879
Å
Cell b
4.7879
Å
Cell c
8.1710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(TlGa3)2
Be
1.00 · 11.1%
Tl
2.00 · 22.2%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
0.1469
eV/atom
Corrected total energy
-25.3128
eV
Raw total energy
-25.3128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1334
eV
DOS at Fermi level
1.2982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Be Tl Ga

Computed at

2025-04-06 18:02:50

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: agm097132166).

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 agm097132166
data_agm097132166
_cell_length_a     4.78789
_cell_length_b     4.78789
_cell_length_c     8.17099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.31117
_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 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.75532 1.00000
  Tl2 Tl 0.50000 0.50000 0.24468 1.00000
  Ga1 Ga 0.00000 0.00000 0.79657 1.00000
  Ga2 Ga 0.00000 0.00000 0.20343 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Ga4 Ga 0.00000 0.50000 0.00000 1.00000
  Ga5 Ga 0.50000 0.00000 0.50000 1.00000
  Ga6 Ga 0.50000 0.00000 0.00000 1.00000
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