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Li3Er(TmS3)2

Alexandria ALEX

Alex-ID: agm026229733 · Space group: C2/m (#12)

Basic Information

Formula
Li3Er(TmS3)2
Alex-ID
agm026229733
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.17
ų
Cell a
8.5290
Å
Cell b
8.5290
Å
Cell c
7.6093
Å
α angle
78.37
°
β angle
78.37
°
γ angle
26.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Er(TmS3)2
Li
3.00 · 25.0%
Er
1.00 · 8.3%
Tm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-2.1922
eV/atom
Corrected total energy
-70.3181
eV
Raw total energy
-66.3373
eV

Electronic Structure

Indirect band gap
2.0575
eV
Direct band gap
2.2984
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Li3Er(TmS3)2

Computed at

2024-11-10 07:41:07.804045

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: agm026229733).

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 agm026229733
data_agm026229733
_cell_length_a     8.52898
_cell_length_b     8.52898
_cell_length_c     7.60930
_cell_angle_alpha  78.37128
_cell_angle_beta   78.37128
_cell_angle_gamma  26.20946
_cell_volume       239.17475
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.83350 0.83350 0.33286 1.00000
  Li3 Li 0.16650 0.16650 0.66714 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.83313 0.83313 0.83353 1.00000
  Tm2 Tm 0.16687 0.16687 0.16647 1.00000
  S1 S 0.33322 0.33322 0.58529 1.00000
  S2 S 0.66710 0.66710 0.91819 1.00000
  S3 S 0.66678 0.66678 0.41471 1.00000
  S4 S 0.00065 0.00065 0.24997 1.00000
  S5 S 0.99935 0.99935 0.75003 1.00000
  S6 S 0.33290 0.33290 0.08181 1.00000
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