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LaSm3(HoS3)2

Alexandria ALEX

Alex-ID: agm030248153 · Space group: C2/m (#12)

Basic Information

Formula
LaSm3(HoS3)2
Alex-ID
agm030248153
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.25
ų
Cell a
8.9218
Å
Cell b
8.9218
Å
Cell c
8.0128
Å
α angle
77.17
°
β angle
102.83
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm3(HoS3)2
La
1.00 · 8.3%
Sm
3.00 · 25.0%
Ho
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-2.3587
eV/atom
Corrected total energy
-81.3239
eV
Raw total energy
-77.3432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
5.4055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LaSmS2 SmHo4S5 Sm4HoS5

Computed at

2025-03-02 04:14:34

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: agm030248153).

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 agm030248153
data_agm030248153
_cell_length_a     8.92183
_cell_length_b     8.92183
_cell_length_c     8.01279
_cell_angle_alpha  77.17098
_cell_angle_beta   102.82902
_cell_angle_gamma  154.20517
_cell_volume       270.24681
_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 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16394 0.83606 0.83313 1.00000
  Sm3 Sm 0.83606 0.16394 0.16687 1.00000
  Ho1 Ho 0.16691 0.83309 0.33240 1.00000
  Ho2 Ho 0.83309 0.16691 0.66760 1.00000
  S1 S 0.67063 0.32937 0.09383 1.00000
  S2 S 0.33057 0.66943 0.42340 1.00000
  S3 S 0.32937 0.67063 0.90617 1.00000
  S4 S 0.99538 0.00462 0.74056 1.00000
  S5 S 0.00462 0.99538 0.25944 1.00000
  S6 S 0.66943 0.33057 0.57660 1.00000
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