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TlAs

Alexandria ALEX

Alex-ID: agm005455945 · Space group: Cm (#8)

Basic Information

Formula
TlAs
Alex-ID
agm005455945
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
167.35
ų
Cell a
6.5883
Å
Cell b
6.5883
Å
Cell c
7.5801
Å
α angle
80.86
°
β angle
80.86
°
γ angle
31.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAs
Tl
3.00 · 50.0%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
0.0944
eV/atom
Corrected total energy
-20.4808
eV
Raw total energy
-20.4808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
2.7264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1532_spg8

Decomposition

TlAs

Computed at

2023-03-18 06:35:26.902969

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: agm005455945).

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 agm005455945
data_agm005455945
_cell_length_a     6.58830
_cell_length_b     6.58830
_cell_length_c     7.58005
_cell_angle_alpha  80.85970
_cell_angle_beta   80.85970
_cell_angle_gamma  31.04473
_cell_volume       167.35475
_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 0.26085 0.26085 0.44126 1.00000
  Tl2 Tl 0.98211 0.98211 0.50783 1.00000
  Tl3 Tl 0.30864 0.30864 0.93032 1.00000
  As1 As 0.04160 0.04160 0.99935 1.00000
  As2 As 0.61024 0.61024 0.75531 1.00000
  As3 As 0.62989 0.62989 0.19927 1.00000
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