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LaCe2(TmS2)3

Alexandria ALEX

Alex-ID: agm040983400 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2(TmS2)3
Alex-ID
agm040983400
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.06
ų
Cell a
8.9105
Å
Cell b
8.9105
Å
Cell c
7.9914
Å
α angle
75.41
°
β angle
104.59
°
γ angle
154.59
°

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
0.0046
eV/atom
Formation energy
-2.3530
eV/atom
Corrected total energy
-83.2101
eV
Raw total energy
-79.2293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.6896
Total magnetisation
1.7629
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

Ce2TmS3 CeTm2S3 LaTmS2

Computed at

2025-01-16 07:41:27

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: agm040983400).

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 agm040983400
data_agm040983400
_cell_length_a     8.91053
_cell_length_b     8.91053
_cell_length_c     7.99145
_cell_angle_alpha  75.40733
_cell_angle_beta   104.59267
_cell_angle_gamma  154.58632
_cell_volume       263.05832
_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 0.16792 0.83208 0.83567 1.00000
  Ce2 Ce 0.83208 0.16792 0.16433 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.16605 0.83395 0.33151 1.00000
  Tm3 Tm 0.83395 0.16605 0.66849 1.00000
  S1 S 0.67264 0.32736 0.57405 1.00000
  S2 S 0.33781 0.66219 0.90668 1.00000
  S3 S 0.32736 0.67264 0.42595 1.00000
  S4 S 0.00346 0.99654 0.23462 1.00000
  S5 S 0.99654 0.00346 0.76538 1.00000
  S6 S 0.66219 0.33781 0.09332 1.00000
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