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La(ThTe2)2

Alexandria ALEX

Alex-ID: agm013586545 · Space group: P2/m (#10)

Basic Information

Formula
La(ThTe2)2
Alex-ID
agm013586545
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.54
ų
Cell a
7.6069
Å
Cell b
4.4274
Å
Cell c
7.9194
Å
α angle
90.00
°
β angle
108.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(ThTe2)2
La
1.00 · 14.3%
Th
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-1.2775
eV/atom
Corrected total energy
-41.2812
eV
Raw total energy
-41.2812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8774
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C4_285_spg6

Decomposition

La2Te3 ThTe Th7Te12

Computed at

2025-05-29 16:36:36

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: agm013586545).

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 agm013586545
data_agm013586545
_cell_length_a     7.60686
_cell_length_b     4.42743
_cell_length_c     7.91941
_cell_angle_alpha  90.00000
_cell_angle_beta   108.08492
_cell_angle_gamma  90.00000
_cell_volume       253.54038
_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
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.73580 0.50000 0.25660 1.00000
  Te2 Te 0.25618 0.00000 0.25140 1.00000
  Te3 Te 0.26420 0.50000 0.74340 1.00000
  Te4 Te 0.74382 0.00000 0.74860 1.00000
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