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Tl2As3

Alexandria ALEX

Alex-ID: agm005407478 · Space group: P-3m1 (#164)

Basic Information

Formula
Tl2As3
Alex-ID
agm005407478
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
152.44
ų
Cell a
4.5096
Å
Cell b
4.5096
Å
Cell c
8.6557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2As3
Tl
2.00 · 40.0%
As
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
0.1542
eV/atom
Corrected total energy
-17.9103
eV
Raw total energy
-17.9103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_108_spg164

Decomposition

TlAs As

Computed at

2023-03-17 09:57:15.238971

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: agm005407478).

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 agm005407478
data_agm005407478
_cell_length_a     4.50960
_cell_length_b     4.50960
_cell_length_c     8.65570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       152.44327
_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 0.66667 0.33333 0.16258 1.00000
  Tl2 Tl 0.33333 0.66667 0.83742 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.66667 0.33333 0.49633 1.00000
  As3 As 0.33333 0.66667 0.50367 1.00000
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