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TlAs3

Alexandria ALEX

Alex-ID: agm005489613 · Space group: I4/mmm (#139)

Basic Information

Formula
TlAs3
Alex-ID
agm005489613
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.18
ų
Cell a
12.7547
Å
Cell b
12.7547
Å
Cell c
12.7547
Å
α angle
162.09
°
β angle
162.09
°
γ angle
25.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAs3
Tl
2.00 · 25.0%
As
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
0.2279
eV/atom
Corrected total energy
-30.8067
eV
Raw total energy
-30.8067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
4.4006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

TlAs As

Computed at

2023-03-18 08:31:55.664757

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: agm005489613).

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 agm005489613
data_agm005489613
_cell_length_a     12.75470
_cell_length_b     12.75470
_cell_length_c     12.75470
_cell_angle_alpha  162.08934
_cell_angle_beta   162.08934
_cell_angle_gamma  25.43482
_cell_volume       196.18341
_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 0.64529 0.64529 0.00000 1.00000
  Tl2 Tl 0.35471 0.35471 0.00000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.75000 0.25000 0.50000 1.00000
  As4 As 0.25000 0.75000 0.50000 1.00000
  As5 As 0.92190 0.92190 0.00000 1.00000
  As6 As 0.07810 0.07810 0.00000 1.00000
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