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Tl2As

Alexandria ALEX

Alex-ID: agm005455944 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tl2As
Alex-ID
agm005455944
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
182.69
ų
Cell a
15.1946
Å
Cell b
15.1946
Å
Cell c
15.1946
Å
α angle
166.81
°
β angle
166.81
°
γ angle
18.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2As
Tl
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
0.0948
eV/atom
Corrected total energy
-18.1956
eV
Raw total energy
-18.1956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.1769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

TlAs Tl

Computed at

2023-03-22 15:07:51.860120

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: agm005455944).

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 agm005455944
data_agm005455944
_cell_length_a     15.19461
_cell_length_b     15.19461
_cell_length_c     15.19461
_cell_angle_alpha  166.80793
_cell_angle_beta   166.80793
_cell_angle_gamma  18.69808
_cell_volume       182.69321
_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 0.56810 0.56810 0.00000 1.00000
  Tl2 Tl 0.18190 0.68190 0.50000 1.00000
  Tl3 Tl 0.43190 0.43190 0.00000 1.00000
  Tl4 Tl 0.31810 0.81810 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
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