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La2ThTe4

Alexandria ALEX

Alex-ID: agm096498151 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La2ThTe4
Alex-ID
agm096498151
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
267.82
ų
Cell a
7.5736
Å
Cell b
4.5251
Å
Cell c
7.8192
Å
α angle
90.00
°
β angle
91.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ThTe4
La
2.00 · 28.6%
Th
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-1.3623
eV/atom
Corrected total energy
-39.3797
eV
Raw total energy
-39.3797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.9104
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

La2Te3 ThTe

Computed at

2025-04-11 13:41:28

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: agm096498151).

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 agm096498151
data_agm096498151
_cell_length_a     7.57362
_cell_length_b     4.52508
_cell_length_c     7.81920
_cell_angle_alpha  90.00000
_cell_angle_beta   91.94377
_cell_angle_gamma  90.00000
_cell_volume       267.81945
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.26492 0.50000 0.67174 1.00000
  Te2 Te 0.25123 0.00000 0.16942 1.00000
  Te3 Te 0.74877 0.00000 0.83058 1.00000
  Te4 Te 0.73508 0.50000 0.32826 1.00000
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