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La2ThTe4

Alexandria ALEX

Alex-ID: agm005877352 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2ThTe4
Alex-ID
agm005877352
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
264.63
ų
Cell a
4.4982
Å
Cell b
7.8762
Å
Cell c
7.8762
Å
α angle
108.49
°
β angle
90.00
°
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
0.0351
eV/atom
Formation energy
-1.4274
eV/atom
Corrected total energy
-39.8361
eV
Raw total energy
-39.8360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
4.1608
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_30_spg65

Decomposition

La2Te3 ThTe

Computed at

2023-10-16 09:40:22

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: agm005877352).

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 agm005877352
data_agm005877352
_cell_length_a     4.49816
_cell_length_b     7.87623
_cell_length_c     7.87623
_cell_angle_alpha  108.49346
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.63347
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.74669 0.25331 1.00000
  Te2 Te 0.50000 0.75404 0.75404 1.00000
  Te3 Te 0.50000 0.24596 0.24596 1.00000
  Te4 Te 0.00000 0.25331 0.74669 1.00000
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