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Li2Tm3ScSe6

Alexandria ALEX

Alex-ID: agm045201109 · Space group: C2/m (#12)

Basic Information

Formula
Li2Tm3ScSe6
Alex-ID
agm045201109
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.77
ų
Cell a
6.8745
Å
Cell b
6.8745
Å
Cell c
6.8148
Å
α angle
80.32
°
β angle
99.68
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tm3ScSe6
Li
2.00 · 16.7%
Tm
3.00 · 25.0%
Sc
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.6774
eV/atom
Corrected total energy
-64.6458
eV
Raw total energy
-64.6458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.8834
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

LiTmSe2 Li3Tm5Se8 ScSe

Computed at

2025-03-29 13:17:27

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: agm045201109).

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 agm045201109
data_agm045201109
_cell_length_a     6.87453
_cell_length_b     6.87453
_cell_length_c     6.81476
_cell_angle_alpha  80.32307
_cell_angle_beta   99.67693
_cell_angle_gamma  60.02968
_cell_volume       262.77144
_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 0.33261 0.33261 0.00000 1.00000
  Li2 Li 0.66739 0.66739 0.00000 1.00000
  Tm1 Tm 0.16766 0.16766 0.50000 1.00000
  Tm2 Tm 0.83234 0.83234 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.41321 0.92025 0.23880 1.00000
  Se2 Se 0.25280 0.74720 0.75840 1.00000
  Se3 Se 0.58679 0.07975 0.76120 1.00000
  Se4 Se 0.07975 0.58679 0.23880 1.00000
  Se5 Se 0.74720 0.25280 0.24160 1.00000
  Se6 Se 0.92025 0.41321 0.76120 1.00000
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