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Tl2As3

Alexandria ALEX

Alex-ID: agm005506487 · Space group: Fdd2 (#43)

Basic Information

Formula
Tl2As3
Alex-ID
agm005506487
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
265.44
ų
Cell a
9.5897
Å
Cell b
8.4011
Å
Cell c
6.3326
Å
α angle
79.87
°
β angle
59.59
°
γ angle
40.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2As3
Tl
4.00 · 40.0%
As
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
0.1261
eV/atom
Corrected total energy
-36.1012
eV
Raw total energy
-36.1012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0996
eV
DOS at Fermi level
3.5414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

TlAs As

Computed at

2023-03-19 16:43:58.100761

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: agm005506487).

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 agm005506487
data_agm005506487
_cell_length_a     9.58974
_cell_length_b     8.40109
_cell_length_c     6.33262
_cell_angle_alpha  79.86828
_cell_angle_beta   59.58588
_cell_angle_gamma  40.54584
_cell_volume       265.43533
_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 0.82571 0.28375 0.50968 1.00000
  Tl2 Tl 0.38086 0.50968 0.28375 1.00000
  Tl3 Tl 0.96625 0.42429 0.86914 1.00000
  Tl4 Tl 0.74032 0.86914 0.42429 1.00000
  As1 As 0.40007 0.84227 0.46045 1.00000
  As2 As 0.29721 0.46045 0.84227 1.00000
  As3 As 0.40773 0.84993 0.95279 1.00000
  As4 As 0.78955 0.95279 0.84993 1.00000
  As5 As 0.09615 0.90385 0.90385 1.00000
  As6 As 0.34615 0.15385 0.15385 1.00000
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