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Be(TlS)2

Alexandria ALEX

Alex-ID: agm005920985 · Space group: Ibam (#72)

Basic Information

Formula
Be(TlS)2
Alex-ID
agm005920985
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
250.47
ų
Cell a
5.7726
Å
Cell b
7.9157
Å
Cell c
7.9157
Å
α angle
49.10
°
β angle
68.62
°
γ angle
68.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(TlS)2
Be
2.00 · 20.0%
Tl
4.00 · 40.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.8162
eV/atom
Corrected total energy
-41.5888
eV
Raw total energy
-38.9350
eV

Electronic Structure

Indirect band gap
1.3719
eV
Direct band gap
1.3719
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Tl2S BeS

Computed at

2023-08-03 10:58:45.747020

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: agm005920985).

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 agm005920985
data_agm005920985
_cell_length_a     5.77260
_cell_length_b     7.91573
_cell_length_c     7.91574
_cell_angle_alpha  49.10198
_cell_angle_beta   68.61529
_cell_angle_gamma  68.61528
_cell_volume       250.47496
_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 0.25000 0.50000 0.50000 1.00000
  Be2 Be 0.75000 0.50000 0.50000 1.00000
  Tl1 Tl 0.35537 0.32294 0.96633 1.00000
  Tl2 Tl 0.64463 0.67706 0.03367 1.00000
  Tl3 Tl 0.14463 0.03367 0.67706 1.00000
  Tl4 Tl 0.85537 0.96633 0.32294 1.00000
  S1 S 0.08493 0.58819 0.24196 1.00000
  S2 S 0.91507 0.41181 0.75804 1.00000
  S3 S 0.41507 0.75804 0.41181 1.00000
  S4 S 0.58493 0.24196 0.58819 1.00000
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