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LaCe2(ErS2)3

Alexandria ALEX

Alex-ID: agm032241594 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2(ErS2)3
Alex-ID
agm032241594
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.22
ų
Cell a
8.9247
Å
Cell b
8.9247
Å
Cell c
7.9963
Å
α angle
75.73
°
β angle
104.27
°
γ angle
154.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(ErS2)3
La
1.00 · 8.3%
Ce
2.00 · 16.7%
Er
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-2.3630
eV/atom
Corrected total energy
-83.6048
eV
Raw total energy
-79.6240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.7073
Total magnetisation
1.7416
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce3ErS4 La4ErS5 CeEr2S3

Computed at

2024-12-20 16:00:48

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: agm032241594).

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 agm032241594
data_agm032241594
_cell_length_a     8.92467
_cell_length_b     8.92467
_cell_length_c     7.99632
_cell_angle_alpha  75.72925
_cell_angle_beta   104.27075
_cell_angle_gamma  154.50757
_cell_volume       265.21942
_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 0.50000 1.00000
  Ce1 Ce 0.16798 0.83202 0.83566 1.00000
  Ce2 Ce 0.83202 0.16798 0.16434 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.16597 0.83403 0.33153 1.00000
  Er3 Er 0.83403 0.16597 0.66847 1.00000
  S1 S 0.67221 0.32779 0.57533 1.00000
  S2 S 0.33737 0.66263 0.90791 1.00000
  S3 S 0.32779 0.67221 0.42467 1.00000
  S4 S 0.00287 0.99713 0.23574 1.00000
  S5 S 0.99713 0.00287 0.76426 1.00000
  S6 S 0.66263 0.33737 0.09209 1.00000
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