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Tl2ZnAs2

Alexandria ALEX

Alex-ID: agm002951563 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2ZnAs2
Alex-ID
agm002951563
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.72
ų
Cell a
3.8585
Å
Cell b
3.8585
Å
Cell c
9.1941
Å
α angle
77.89
°
β angle
77.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2ZnAs2
Zn
1.00 · 20.0%
Tl
2.00 · 40.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2548
eV/atom
Formation energy
0.1605
eV/atom
Corrected total energy
-14.5074
eV
Raw total energy
-14.5074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0776
eV
DOS at Fermi level
1.6440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

ZnAs2 Tl

Computed at

2017-06-26 06:37:00

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: agm002951563).

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 agm002951563
data_agm002951563
_cell_length_a     3.85851
_cell_length_b     3.85851
_cell_length_c     9.19412
_cell_angle_alpha  77.88727
_cell_angle_beta   77.88727
_cell_angle_gamma  90.00000
_cell_volume       130.71700
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.39637 0.39637 0.20726 1.00000
  Tl2 Tl 0.60363 0.60363 0.79274 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
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