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La4TmTh3S8

Alexandria ALEX

Alex-ID: agm004729751 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4TmTh3S8
Alex-ID
agm004729751
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
382.35
ų
Cell a
8.1382
Å
Cell b
8.1552
Å
Cell c
8.1385
Å
α angle
119.93
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TmTh3S8
La
4.00 · 25.0%
Tm
1.00 · 6.3%
Th
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-2.3427
eV/atom
Corrected total energy
-116.9512
eV
Raw total energy
-111.6435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3413
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

La2Th3S5 La3Th2S5 LaTmS2

Computed at

2023-02-05 15:21:49.543453

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: agm004729751).

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 agm004729751
data_agm004729751
_cell_length_a     8.13824
_cell_length_b     8.15522
_cell_length_c     8.13852
_cell_angle_alpha  119.93036
_cell_angle_beta   119.99885
_cell_angle_gamma  90.00000
_cell_volume       382.34965
_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 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24050 0.73628 0.99578 1.00000
  S2 S 0.24051 0.73629 0.48101 1.00000
  S3 S 0.25187 0.25561 0.50374 1.00000
  S4 S 0.75528 0.73628 0.99578 1.00000
  S5 S 0.24472 0.26372 0.00422 1.00000
  S6 S 0.74813 0.74439 0.49626 1.00000
  S7 S 0.75949 0.26371 0.51899 1.00000
  S8 S 0.75950 0.26372 0.00422 1.00000
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