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LaSmTmS3

Alexandria ALEX

Alex-ID: agm005035562 · Space group: P2_1/m (#11)

Basic Information

Formula
LaSmTmS3
Alex-ID
agm005035562
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
301.27
ų
Cell a
3.9754
Å
Cell b
7.6201
Å
Cell c
10.1492
Å
α angle
101.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmTmS3
La
2.00 · 16.7%
Sm
2.00 · 16.7%
Tm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
-2.1718
eV/atom
Corrected total energy
-79.0714
eV
Raw total energy
-75.0906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
7.4327
Total magnetisation
0.6717
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

LaSm4S5 SmTmS2 LaTmS2

Computed at

2022-08-08 12:27:10.440536

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: agm005035562).

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 agm005035562
data_agm005035562
_cell_length_a     3.97544
_cell_length_b     7.62008
_cell_length_c     10.14916
_cell_angle_alpha  101.50554
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.27171
_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 0.25000 0.17871 0.20413 1.00000
  La2 La 0.75000 0.82129 0.79587 1.00000
  Sm1 Sm 0.25000 0.19389 0.62132 1.00000
  Sm2 Sm 0.75000 0.80611 0.37868 1.00000
  Tm1 Tm 0.25000 0.66543 0.09424 1.00000
  Tm2 Tm 0.75000 0.33457 0.90576 1.00000
  S1 S 0.75000 0.90089 0.11066 1.00000
  S2 S 0.25000 0.09911 0.88934 1.00000
  S3 S 0.25000 0.81248 0.57346 1.00000
  S4 S 0.75000 0.18752 0.42654 1.00000
  S5 S 0.75000 0.46652 0.17373 1.00000
  S6 S 0.25000 0.53348 0.82627 1.00000
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