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La3Th3Se8

Alexandria ALEX

Alex-ID: agm009909587 · Space group: C2 (#5)

Basic Information

Formula
La3Th3Se8
Alex-ID
agm009909587
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
371.13
ų
Cell a
7.5628
Å
Cell b
7.5628
Å
Cell c
9.2818
Å
α angle
56.80
°
β angle
56.80
°
γ angle
70.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Th3Se8
La
3.00 · 21.4%
Th
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-1.7854
eV/atom
Corrected total energy
-89.9699
eV
Raw total energy
-89.9699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1744
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B3C8_124_spg12

Decomposition

Th2Se3 LaThSe3 LaSe

Computed at

2024-04-06 15:01:57

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: agm009909587).

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 agm009909587
data_agm009909587
_cell_length_a     7.56284
_cell_length_b     7.56284
_cell_length_c     9.28178
_cell_angle_alpha  56.80155
_cell_angle_beta   56.80155
_cell_angle_gamma  70.15376
_cell_volume       371.12776
_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 0.01355 0.50646 0.58403 1.00000
  La2 La 0.62858 0.37142 0.50000 1.00000
  La3 La 0.49354 0.98645 0.41597 1.00000
  Th1 Th 0.36412 0.63588 0.00000 1.00000
  Th2 Th 0.16306 0.15542 0.07547 1.00000
  Th3 Th 0.84458 0.83694 0.92453 1.00000
  Se1 Se 0.39877 0.75834 0.25289 1.00000
  Se2 Se 0.74144 0.88417 0.63990 1.00000
  Se3 Se 0.11583 0.25856 0.36010 1.00000
  Se4 Se 0.73867 0.38039 0.12282 1.00000
  Se5 Se 0.91111 0.77452 0.23879 1.00000
  Se6 Se 0.24166 0.60123 0.74711 1.00000
  Se7 Se 0.61961 0.26133 0.87718 1.00000
  Se8 Se 0.22548 0.08889 0.76121 1.00000
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