Navigation

HEAS Data Platform · Materials Science Database

NaLaTeCl2

Alexandria ALEX

Alex-ID: agm005015530 · Space group: I4mm (#107)

Basic Information

Formula
NaLaTeCl2
Alex-ID
agm005015530
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
149.80
ų
Cell a
4.4932
Å
Cell b
4.4932
Å
Cell c
8.0715
Å
α angle
106.16
°
β angle
106.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLaTeCl2
Na
1.00 · 20.0%
La
1.00 · 20.0%
Te
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-1.9834
eV/atom
Corrected total energy
-21.8129
eV
Raw total energy
-21.8129
eV

Electronic Structure

Indirect band gap
1.8738
eV
Direct band gap
1.8959
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

LaTeCl NaCl

Computed at

2022-07-04 15:19:37.376649

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: agm005015530).

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 agm005015530
data_agm005015530
_cell_length_a     4.49321
_cell_length_b     4.49321
_cell_length_c     8.07146
_cell_angle_alpha  106.16112
_cell_angle_beta   106.16112
_cell_angle_gamma  90.00000
_cell_volume       149.79897
_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
  Na1 Na 0.14531 0.14531 0.29063 1.00000
  La1 La 0.87378 0.87378 0.74756 1.00000
  Te1 Te 0.47423 0.47423 0.94846 1.00000
  Cl1 Cl 0.75334 0.25334 0.50668 1.00000
  Cl2 Cl 0.25334 0.75334 0.50668 1.00000
Get direct link