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LaTh7Se8

Alexandria ALEX

Alex-ID: agm044289602 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
LaTh7Se8
Alex-ID
agm044289602
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
424.18
ų
Cell a
8.4338
Å
Cell b
8.4338
Å
Cell c
8.4338
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTh7Se8
La
1.00 · 6.3%
Th
7.00 · 43.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.5849
eV/atom
Corrected total energy
-110.1675
eV
Raw total energy
-110.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0030
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

LaTh4Se5 ThSe

Computed at

2025-01-21 22:18:52

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: agm044289602).

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 agm044289602
data_agm044289602
_cell_length_a     8.43378
_cell_length_b     8.43378
_cell_length_c     8.43378
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       424.18224
_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 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.50000 0.00000 0.50000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Th5 Th 0.00000 0.50000 0.00000 1.00000
  Th6 Th 0.50000 0.50000 0.00000 1.00000
  Th7 Th 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24893 0.24893 0.75107 1.00000
  Se2 Se 0.75107 0.24893 0.75107 1.00000
  Se3 Se 0.75000 0.75000 0.75000 1.00000
  Se4 Se 0.75107 0.24893 0.24893 1.00000
  Se5 Se 0.24893 0.75107 0.75107 1.00000
  Se6 Se 0.25000 0.25000 0.25000 1.00000
  Se7 Se 0.24893 0.75107 0.24893 1.00000
  Se8 Se 0.75107 0.75107 0.24893 1.00000
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