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Tl(CrAs)2

Alexandria ALEX

Alex-ID: agm005409435 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tl(CrAs)2
Alex-ID
agm005409435
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.37
ų
Cell a
6.7056
Å
Cell b
6.7056
Å
Cell c
6.7056
Å
α angle
146.31
°
β angle
146.31
°
γ angle
48.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(CrAs)2
Tl
1.00 · 20.0%
Cr
2.00 · 40.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5044
eV/atom
Formation energy
0.3411
eV/atom
Corrected total energy
-29.2066
eV
Raw total energy
-29.2066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
4.7203
Total magnetisation
5.0797
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

CrAs Tl

Computed at

2023-03-17 12:35:07.212297

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: agm005409435).

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 agm005409435
data_agm005409435
_cell_length_a     6.70561
_cell_length_b     6.70561
_cell_length_c     6.70561
_cell_angle_alpha  146.31206
_cell_angle_beta   146.31206
_cell_angle_gamma  48.38347
_cell_volume       92.37444
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.61319 0.61319 0.00000 1.00000
  Cr2 Cr 0.38681 0.38681 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
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