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La4Y3HoS8

Alexandria ALEX

Alex-ID: agm004718596 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4Y3HoS8
Alex-ID
agm004718596
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
370.88
ų
Cell a
8.0052
Å
Cell b
8.1255
Å
Cell c
8.0059
Å
α angle
119.52
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Y3HoS8
La
4.00 · 25.0%
Y
3.00 · 18.8%
Ho
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.4163
eV/atom
Corrected total energy
-115.3571
eV
Raw total energy
-110.0494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
8.8166
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

La4YS5 La3Y2HoS6 LaY4S5

Computed at

2023-02-05 19:11:54.973449

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: agm004718596).

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 agm004718596
data_agm004718596
_cell_length_a     8.00522
_cell_length_b     8.12549
_cell_length_c     8.00593
_cell_angle_alpha  119.52325
_cell_angle_beta   119.99704
_cell_angle_gamma  90.00000
_cell_volume       370.87760
_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 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24223 0.72907 0.98685 1.00000
  S2 S 0.24223 0.72907 0.48445 1.00000
  S3 S 0.25662 0.26984 0.51323 1.00000
  S4 S 0.74462 0.72907 0.98685 1.00000
  S5 S 0.25538 0.27093 0.01315 1.00000
  S6 S 0.74338 0.73016 0.48677 1.00000
  S7 S 0.75777 0.27093 0.51555 1.00000
  S8 S 0.75777 0.27093 0.01315 1.00000
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