Navigation

HEAS Data Platform · Materials Science Database

TlAgAs

Alexandria ALEX

Alex-ID: agm005636629 · Space group: Pmma (#51)

Basic Information

Formula
TlAgAs
Alex-ID
agm005636629
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
427.79
ų
Cell a
4.6546
Å
Cell b
7.1898
Å
Cell c
12.7830
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgAs
Tl
6.00 · 33.3%
Ag
6.00 · 33.3%
As
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
0.1267
eV/atom
Corrected total energy
-56.9214
eV
Raw total energy
-56.9214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Ag TlAs

Computed at

2023-06-16 21:39:08.429484

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: agm005636629).

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 agm005636629
data_agm005636629
_cell_length_a     4.65455
_cell_length_b     7.18982
_cell_length_c     12.78298
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       427.78791
_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 1.00000 0.26964 0.96626 1.00000
  Tl2 Tl 0.00000 0.73036 0.03374 1.00000
  Tl3 Tl 1.00000 0.26964 0.53374 1.00000
  Tl4 Tl 0.00000 0.73036 0.46626 1.00000
  Tl5 Tl 0.00000 0.09626 0.25000 1.00000
  Tl6 Tl 1.00000 0.90374 0.75000 1.00000
  Ag1 Ag 0.50000 0.40516 0.12961 1.00000
  Ag2 Ag 0.50000 0.59484 0.87039 1.00000
  Ag3 Ag 0.50000 0.40516 0.37039 1.00000
  Ag4 Ag 0.50000 0.59484 0.62961 1.00000
  Ag5 Ag 0.50000 0.75007 0.25000 1.00000
  Ag6 Ag 0.50000 0.24993 0.75000 1.00000
  As1 As 0.50000 0.03420 0.09729 1.00000
  As2 As 0.50000 0.96580 0.90271 1.00000
  As3 As 0.50000 0.03420 0.40271 1.00000
  As4 As 0.50000 0.96580 0.59729 1.00000
  As5 As 1.00000 0.52302 0.25000 1.00000
  As6 As 0.00000 0.47698 0.75000 1.00000
Get direct link