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LiTm2InSe4

Alexandria ALEX

Alex-ID: agm004778005 · Space group: Cmcm (#63)

Basic Information

Formula
LiTm2InSe4
Alex-ID
agm004778005
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
412.22
ų
Cell a
4.1134
Å
Cell b
7.1909
Å
Cell c
14.5436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTm2InSe4
Li
2.00 · 12.5%
Tm
4.00 · 25.0%
In
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-1.4395
eV/atom
Corrected total energy
-78.2092
eV
Raw total energy
-78.2092
eV

Electronic Structure

Indirect band gap
0.9230
eV
Direct band gap
1.3338
eV
DOS at Fermi level
-0.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_514_spg63

Decomposition

LiTmSe2 Tm2Se3 In InSe

Computed at

2022-07-17 01:04:02.677261

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: agm004778005).

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 agm004778005
data_agm004778005
_cell_length_a     4.11344
_cell_length_b     7.19093
_cell_length_c     14.54363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.61958
_cell_volume       412.22116
_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 0.82863 0.65726 0.75000 1.00000
  Li2 Li 0.17137 0.34274 0.25000 1.00000
  Tm1 Tm 0.36555 0.73111 0.56191 1.00000
  Tm2 Tm 0.63445 0.26889 0.06191 1.00000
  Tm3 Tm 0.63445 0.26889 0.43809 1.00000
  Tm4 Tm 0.36555 0.73111 0.93809 1.00000
  In1 In 0.10333 0.20667 0.75000 1.00000
  In2 In 0.89667 0.79333 0.25000 1.00000
  Se1 Se 0.26584 0.53169 0.10676 1.00000
  Se2 Se 0.73416 0.46831 0.60676 1.00000
  Se3 Se 0.73416 0.46831 0.89324 1.00000
  Se4 Se 0.26584 0.53169 0.39324 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.43046 0.86092 0.75000 1.00000
  Se8 Se 0.56954 0.13908 0.25000 1.00000
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