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Li3Er2ScSe6

Alexandria ALEX

Alex-ID: agm030238019 · Space group: C2/m (#12)

Basic Information

Formula
Li3Er2ScSe6
Alex-ID
agm030238019
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.64
ų
Cell a
8.8773
Å
Cell b
8.8773
Å
Cell c
7.9403
Å
α angle
77.33
°
β angle
102.67
°
γ angle
154.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Er2ScSe6
Li
3.00 · 25.0%
Er
2.00 · 16.7%
Sc
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.6552
eV/atom
Corrected total energy
-62.0044
eV
Raw total energy
-62.0044
eV

Electronic Structure

Indirect band gap
1.4196
eV
Direct band gap
1.5352
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

LiErSe2 LiScSe2

Computed at

2025-03-01 07:34:45

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: agm030238019).

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 agm030238019
data_agm030238019
_cell_length_a     8.87728
_cell_length_b     8.87728
_cell_length_c     7.94031
_cell_angle_alpha  77.32872
_cell_angle_beta   102.67128
_cell_angle_gamma  154.06614
_cell_volume       266.63615
_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 0.50000 1.00000
  Li2 Li 0.16429 0.83571 0.83222 1.00000
  Li3 Li 0.83571 0.16429 0.16778 1.00000
  Er1 Er 0.16553 0.83447 0.32944 1.00000
  Er2 Er 0.83447 0.16553 0.67056 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.66277 0.33723 0.07594 1.00000
  Se2 Se 0.33450 0.66550 0.41566 1.00000
  Se3 Se 0.33723 0.66277 0.92406 1.00000
  Se4 Se 0.00151 0.99849 0.76104 1.00000
  Se5 Se 0.99849 0.00151 0.23896 1.00000
  Se6 Se 0.66550 0.33450 0.58434 1.00000
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