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La2Ho3S4

Alexandria ALEX

Alex-ID: agm005689137 · Space group: C2/m (#12)

Basic Information

Formula
La2Ho3S4
Alex-ID
agm005689137
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.25
ų
Cell a
3.9180
Å
Cell b
6.7957
Å
Cell c
9.0166
Å
α angle
74.85
°
β angle
77.45
°
γ angle
73.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho3S4
La
2.00 · 22.2%
Ho
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-2.0832
eV/atom
Corrected total energy
-58.8493
eV
Raw total energy
-56.1954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1550
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

LaHoS2 Ho

Computed at

2023-06-29 01:51:40.788296

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: agm005689137).

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 agm005689137
data_agm005689137
_cell_length_a     3.91798
_cell_length_b     6.79566
_cell_length_c     9.01658
_cell_angle_alpha  74.84747
_cell_angle_beta   77.45154
_cell_angle_gamma  73.24556
_cell_volume       219.25440
_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 0.59844 0.20831 0.59481 1.00000
  La2 La 0.40156 0.79169 0.40519 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.20639 0.39613 0.19109 1.00000
  Ho3 Ho 0.79361 0.60387 0.80891 1.00000
  S1 S 0.80272 0.10934 0.28522 1.00000
  S2 S 0.19728 0.89066 0.71478 1.00000
  S3 S 0.39552 0.30128 0.90769 1.00000
  S4 S 0.60448 0.69872 0.09231 1.00000
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