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La(TlZn)2

Alexandria ALEX

Alex-ID: agm002951007 · Space group: I4/mmm (#139)

Basic Information

Formula
La(TlZn)2
Alex-ID
agm002951007
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.78
ų
Cell a
4.6090
Å
Cell b
4.6090
Å
Cell c
6.6765
Å
α angle
69.81
°
β angle
69.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TlZn)2
Tl
2.00 · 40.0%
Zn
2.00 · 40.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-0.1613
eV/atom
Corrected total energy
-13.0228
eV
Raw total energy
-13.0228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

La3Zn22 LaZn4 LaTl3

Computed at

2017-01-13 00:02:16

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: agm002951007).

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 agm002951007
data_agm002951007
_cell_length_a     4.60904
_cell_length_b     4.60904
_cell_length_c     6.67646
_cell_angle_alpha  69.80779
_cell_angle_beta   69.80779
_cell_angle_gamma  90.00000
_cell_volume       123.78360
_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 0.37659 0.37659 0.24682 1.00000
  Tl2 Tl 0.62341 0.62341 0.75318 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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