Navigation

HEAS Data Platform · Materials Science Database

La4ZnTe3

Alexandria ALEX

Alex-ID: agm006052257 · Space group: Cmmm (#65)

Basic Information

Formula
La4ZnTe3
Alex-ID
agm006052257
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
266.62
ų
Cell a
4.4557
Å
Cell b
7.9427
Å
Cell c
7.9427
Å
α angle
108.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ZnTe3
Zn
1.00 · 12.5%
Te
3.00 · 37.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-1.2407
eV/atom
Corrected total energy
-40.3386
eV
Raw total energy
-40.3386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
5.5451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

LaZn LaTe

Computed at

2023-10-09 07:27:24.946775

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: agm006052257).

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 agm006052257
data_agm006052257
_cell_length_a     4.45569
_cell_length_b     7.94273
_cell_length_c     7.94273
_cell_angle_alpha  108.46930
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.61750
_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 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.23966 0.23966 1.00000
  La2 La 0.50000 0.75489 0.24511 1.00000
  La3 La 0.00000 0.76034 0.76034 1.00000
  La4 La 0.50000 0.24511 0.75489 1.00000
Get direct link