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TlAsC

Alexandria ALEX

Alex-ID: agm002043905 · Space group: P1 (#1)

Basic Information

Formula
TlAsC
Alex-ID
agm002043905
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.86
ų
Cell a
3.5678
Å
Cell b
6.2992
Å
Cell c
6.5836
Å
α angle
83.58
°
β angle
77.54
°
γ angle
75.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAsC
C
2.00 · 33.3%
Tl
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
1.0698
eV/atom
Formation energy
1.0686
eV/atom
Corrected total energy
-26.0676
eV
Raw total energy
-26.0676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2295
eV
DOS at Fermi level
2.0351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3876_spg2

Decomposition

TlAs C

Computed at

2021-10-06 10:15:11

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: agm002043905).

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 agm002043905
data_agm002043905
_cell_length_a     3.56783
_cell_length_b     6.29919
_cell_length_c     6.58361
_cell_angle_alpha  83.57675
_cell_angle_beta   77.54347
_cell_angle_gamma  75.91617
_cell_volume       139.86125
_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
  C1 C 0.19521 0.64692 0.19371 1.00000
  C2 C 0.81150 0.88164 0.65671 1.00000
  Tl1 Tl 0.29220 0.73612 0.84035 1.00000
  Tl2 Tl 0.62503 0.25365 0.73667 1.00000
  As1 As 0.78536 0.87216 0.36754 1.00000
  As2 As 0.70198 0.50014 0.30299 1.00000
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