Navigation

HEAS Data Platform · Materials Science Database

La8Te4As3N

Alexandria ALEX

Alex-ID: agm004732002 · Space group: R-3m (#166)

Basic Information

Formula
La8Te4As3N
Alex-ID
agm004732002
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
485.09
ų
Cell a
8.6865
Å
Cell b
8.9587
Å
Cell c
8.6856
Å
α angle
118.99
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Te4As3N
La
8.00 · 50.0%
Te
4.00 · 25.0%
As
3.00 · 18.8%
N
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.5649
eV/atom
Corrected total energy
-98.9256
eV
Raw total energy
-98.9256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.6315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

La3Te2As La2TeAs La4N3 La4Te3N2

Computed at

2023-02-05 00:13:16.372818

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: agm004732002).

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 agm004732002
data_agm004732002
_cell_length_a     8.68653
_cell_length_b     8.95869
_cell_length_c     8.68562
_cell_angle_alpha  118.98869
_cell_angle_beta   120.00348
_cell_angle_gamma  90.00000
_cell_volume       485.09486
_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
  La1 La 0.22465 0.70891 0.98422 1.00000
  La2 La 0.22435 0.70863 0.44869 1.00000
  La3 La 0.25856 0.27561 0.51712 1.00000
  La4 La 0.75958 0.70891 0.98422 1.00000
  La5 La 0.24042 0.29109 0.01578 1.00000
  La6 La 0.74144 0.72439 0.48288 1.00000
  La7 La 0.77565 0.29137 0.55131 1.00000
  La8 La 0.77535 0.29109 0.01578 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
Get direct link