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La(ZnTe)2

Alexandria ALEX

Alex-ID: agm002951380 · Space group: I4/mmm (#139)

Basic Information

Formula
La(ZnTe)2
Alex-ID
agm002951380
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.88
ų
Cell a
4.0338
Å
Cell b
4.0338
Å
Cell c
8.9989
Å
α angle
77.05
°
β angle
77.05
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.3504
eV/atom
Formation energy
-0.5496
eV/atom
Corrected total energy
-16.5155
eV
Raw total energy
-16.5155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

La2Te3 ZnTe Zn

Computed at

2017-06-21 08:12:48

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: agm002951380).

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 agm002951380
data_agm002951380
_cell_length_a     4.03382
_cell_length_b     4.03382
_cell_length_c     8.99889
_cell_angle_alpha  77.04833
_cell_angle_beta   77.04833
_cell_angle_gamma  90.00000
_cell_volume       138.87725
_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 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.39942 0.39942 0.20116 1.00000
  Te2 Te 0.60058 0.60058 0.79884 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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