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Tl8GeAs4

Alexandria ALEX

Alex-ID: agm098028091 · Space group: Cm (#8)

Basic Information

Formula
Tl8GeAs4
Alex-ID
agm098028091
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
379.40
ų
Cell a
4.0970
Å
Cell b
10.6313
Å
Cell c
11.0794
Å
α angle
53.57
°
β angle
79.23
°
γ angle
78.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8GeAs4
Tl
8.00 · 61.5%
Ge
1.00 · 7.7%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-41.2800
eV
Raw total energy
-41.2800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0998
eV
DOS at Fermi level
4.7143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_402_spg12

Decomposition

GeAs2 Tl TlAs

Computed at

2025-06-15 14:54:37

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: agm098028091).

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 agm098028091
data_agm098028091
_cell_length_a     4.09702
_cell_length_b     10.63126
_cell_length_c     11.07937
_cell_angle_alpha  53.56897
_cell_angle_beta   79.23328
_cell_angle_gamma  78.90157
_cell_volume       379.39789
_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
  Tl1 Tl 0.32111 0.05734 0.30331 1.00000
  Tl2 Tl 0.67093 0.71621 0.93601 1.00000
  Tl3 Tl 0.32696 0.67637 0.67046 1.00000
  Tl4 Tl 0.48718 0.33208 0.69094 1.00000
  Tl5 Tl 0.48253 0.69339 0.34117 1.00000
  Tl6 Tl 0.67600 0.32766 0.32012 1.00000
  Tl7 Tl 0.86103 0.33859 0.93742 1.00000
  Tl8 Tl 0.13373 0.05804 0.67429 1.00000
  Ge1 Ge 0.53090 0.99422 0.95146 1.00000
  As1 As 0.96116 0.98124 0.10192 1.00000
  As2 As 0.24052 0.47486 0.03659 1.00000
  As3 As 0.05817 0.42368 0.46001 1.00000
  As4 As 0.74977 0.92631 0.57630 1.00000
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