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LaCe2(TmS2)3

Alexandria ALEX

Alex-ID: agm040673492 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2(TmS2)3
Alex-ID
agm040673492
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.96
ų
Cell a
8.8423
Å
Cell b
8.8423
Å
Cell c
7.9766
Å
α angle
77.51
°
β angle
102.49
°
γ angle
154.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(TmS2)3
La
1.00 · 8.3%
Ce
2.00 · 16.7%
Tm
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-2.3445
eV/atom
Corrected total energy
-83.1082
eV
Raw total energy
-79.1274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
12.8138
Total magnetisation
1.5949
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

Ce2TmS3 CeTm2S3 LaTmS2

Computed at

2025-03-02 04:15:38

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: agm040673492).

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 agm040673492
data_agm040673492
_cell_length_a     8.84226
_cell_length_b     8.84226
_cell_length_c     7.97657
_cell_angle_alpha  77.51028
_cell_angle_beta   102.48972
_cell_angle_gamma  154.37884
_cell_volume       262.96288
_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
  Ce1 Ce 0.16428 0.83572 0.33703 1.00000
  Ce2 Ce 0.83572 0.16428 0.66297 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83125 0.16875 0.16692 1.00000
  Tm3 Tm 0.16875 0.83125 0.83308 1.00000
  S1 S 0.67007 0.32993 0.59981 1.00000
  S2 S 0.33405 0.66595 0.92709 1.00000
  S3 S 0.32993 0.67007 0.40019 1.00000
  S4 S 0.00665 0.99335 0.77135 1.00000
  S5 S 0.99335 0.00665 0.22865 1.00000
  S6 S 0.66595 0.33405 0.07291 1.00000
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