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TlZn2As

Alexandria ALEX

Alex-ID: agm004215664 · Space group: R3m (#160)

Basic Information

Formula
TlZn2As
Alex-ID
agm004215664
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
93.18
ų
Cell a
4.1503
Å
Cell b
4.1503
Å
Cell c
6.7042
Å
α angle
71.90
°
β angle
71.90
°
γ angle
59.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZn2As
As
1.00 · 25.0%
Tl
1.00 · 25.0%
Zn
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
0.0549
eV/atom
Corrected total energy
-9.3525
eV
Raw total energy
-9.3525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2702
eV
DOS at Fermi level
1.0889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1171_spg160

Decomposition

Zn3As2 Tl Zn

Computed at

2023-02-25 15:55:54.596680

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: agm004215664).

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 agm004215664
data_agm004215664
_cell_length_a     4.15028
_cell_length_b     4.15028
_cell_length_c     6.70418
_cell_angle_alpha  71.89944
_cell_angle_beta   71.89944
_cell_angle_gamma  59.80087
_cell_volume       93.17597
_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
  As1 As 0.46391 0.46391 0.61397 1.00000
  Tl1 Tl 0.25291 0.25291 0.23402 1.00000
  Zn1 Zn 0.02205 0.02205 0.93217 1.00000
  Zn2 Zn 0.76113 0.76113 0.71984 1.00000
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