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LaHoErS3

Alexandria ALEX

Alex-ID: agm005035576 · Space group: P2_1/m (#11)

Basic Information

Formula
LaHoErS3
Alex-ID
agm005035576
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
292.94
ų
Cell a
3.9608
Å
Cell b
7.6490
Å
Cell c
9.9259
Å
α angle
103.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHoErS3
La
2.00 · 16.7%
Ho
2.00 · 16.7%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2128
eV/atom
Formation energy
-2.1635
eV/atom
Corrected total energy
-78.8640
eV
Raw total energy
-74.8832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
7.8440
Total magnetisation
0.0140
μB

Additional Information

Prototype ID

ABCD3_418_spg11

Decomposition

La3Ho2ErS6 LaHo4S5 La2Er3S5

Computed at

2022-07-10 02:32:51.528834

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: agm005035576).

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 agm005035576
data_agm005035576
_cell_length_a     3.96076
_cell_length_b     7.64901
_cell_length_c     9.92593
_cell_angle_alpha  103.05301
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.94451
_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 0.18469 0.20748 1.00000
  La2 La 0.75000 0.81531 0.79252 1.00000
  Ho1 Ho 0.25000 0.66841 0.09095 1.00000
  Ho2 Ho 0.75000 0.33159 0.90905 1.00000
  Er1 Er 0.25000 0.17956 0.62045 1.00000
  Er2 Er 0.75000 0.82044 0.37955 1.00000
  S1 S 0.75000 0.90714 0.11636 1.00000
  S2 S 0.25000 0.09286 0.88364 1.00000
  S3 S 0.25000 0.80788 0.55902 1.00000
  S4 S 0.75000 0.19212 0.44098 1.00000
  S5 S 0.75000 0.48029 0.18891 1.00000
  S6 S 0.25000 0.51971 0.81109 1.00000
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