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LiEr5Se6

Alexandria ALEX

Alex-ID: agm034642337 · Space group: C2/m (#12)

Basic Information

Formula
LiEr5Se6
Alex-ID
agm034642337
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.01
ų
Cell a
8.9901
Å
Cell b
8.9901
Å
Cell c
8.0492
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr5Se6
Li
1.00 · 8.3%
Er
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.7115
eV/atom
Corrected total energy
-66.2097
eV
Raw total energy
-66.2097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
3.2652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

LiEr3Se4 ErSe

Computed at

2024-12-05 10:39:35

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: agm034642337).

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 agm034642337
data_agm034642337
_cell_length_a     8.99012
_cell_length_b     8.99012
_cell_length_c     8.04924
_cell_angle_alpha  77.07335
_cell_angle_beta   102.92665
_cell_angle_gamma  154.15728
_cell_volume       276.00966
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.83375 0.16625 0.17145 1.00000
  Er3 Er 0.16625 0.83375 0.82855 1.00000
  Er4 Er 0.83220 0.16780 0.66048 1.00000
  Er5 Er 0.16780 0.83220 0.33952 1.00000
  Se1 Se 0.33610 0.66390 0.91870 1.00000
  Se2 Se 0.66559 0.33441 0.58421 1.00000
  Se3 Se 0.66390 0.33610 0.08130 1.00000
  Se4 Se 0.00070 0.99930 0.24313 1.00000
  Se5 Se 0.99930 0.00070 0.75687 1.00000
  Se6 Se 0.33441 0.66559 0.41579 1.00000
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