Navigation

HEAS Data Platform · Materials Science Database

Tl3As

Alexandria ALEX

Alex-ID: agm071229532 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Tl3As
Alex-ID
agm071229532
Elements
2
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,915.61
ų
Cell a
12.4195
Å
Cell b
12.4195
Å
Cell c
12.4195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3As
Tl
24.00 · 75.0%
As
8.00 · 25.0%

Energy & Stability

Energy above hull
0.2151
eV/atom
Formation energy
0.2143
eV/atom
Corrected total energy
-87.1293
eV
Raw total energy
-87.1293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1049
eV
DOS at Fermi level
8.0111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5240_spg212

Decomposition

TlAs Tl

Computed at

2024-08-05 17:27:54.436939

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: agm071229532).

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 agm071229532
data_agm071229532
_cell_length_a     12.41945
_cell_length_b     12.41945
_cell_length_c     12.41945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1915.61149
_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 0.39831 0.31683 0.81529 1.00000
  Tl2 Tl 0.10169 0.68317 0.31529 1.00000
  Tl3 Tl 0.60169 0.81683 0.68471 1.00000
  Tl4 Tl 0.89831 0.18317 0.18471 1.00000
  Tl5 Tl 0.81529 0.39831 0.31683 1.00000
  Tl6 Tl 0.31529 0.10169 0.68317 1.00000
  Tl7 Tl 0.68471 0.60169 0.81683 1.00000
  Tl8 Tl 0.18471 0.89831 0.18317 1.00000
  Tl9 Tl 0.31683 0.81529 0.39831 1.00000
  Tl10 Tl 0.68317 0.31529 0.10169 1.00000
  Tl11 Tl 0.81683 0.68471 0.60169 1.00000
  Tl12 Tl 0.18317 0.18471 0.89831 1.00000
  Tl13 Tl 0.56683 0.14831 0.93471 1.00000
  Tl14 Tl 0.93317 0.85169 0.43471 1.00000
  Tl15 Tl 0.06683 0.35169 0.06529 1.00000
  Tl16 Tl 0.43317 0.64831 0.56529 1.00000
  Tl17 Tl 0.64831 0.56529 0.43317 1.00000
  Tl18 Tl 0.35169 0.06529 0.06683 1.00000
  Tl19 Tl 0.85169 0.43471 0.93317 1.00000
  Tl20 Tl 0.14831 0.93471 0.56683 1.00000
  Tl21 Tl 0.06529 0.06683 0.35169 1.00000
  Tl22 Tl 0.56529 0.43317 0.64831 1.00000
  Tl23 Tl 0.93471 0.56683 0.14831 1.00000
  Tl24 Tl 0.43471 0.93317 0.85169 1.00000
  As1 As 0.06768 0.06768 0.06768 1.00000
  As2 As 0.43232 0.93232 0.56768 1.00000
  As3 As 0.93232 0.56768 0.43232 1.00000
  As4 As 0.56768 0.43232 0.93232 1.00000
  As5 As 0.31768 0.81768 0.68232 1.00000
  As6 As 0.18232 0.18232 0.18232 1.00000
  As7 As 0.81768 0.68232 0.31768 1.00000
  As8 As 0.68232 0.31768 0.81768 1.00000
Get direct link