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LiTmTh2Se5

Alexandria ALEX

Alex-ID: agm005156797 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiTmTh2Se5
Alex-ID
agm005156797
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
433.71
ų
Cell a
4.0200
Å
Cell b
8.8424
Å
Cell c
12.5293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTmTh2Se5
Li
2.00 · 11.1%
Tm
2.00 · 11.1%
Th
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-1.5947
eV/atom
Corrected total energy
-106.0714
eV
Raw total energy
-106.0714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0881
eV
DOS at Fermi level
10.2566
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Th2Se3 LiTmSe2

Computed at

2023-01-16 02:28:15.646366

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: agm005156797).

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 agm005156797
data_agm005156797
_cell_length_a     4.02000
_cell_length_b     8.84239
_cell_length_c     12.52928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.13899
_cell_volume       433.71197
_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 0.51015 0.02030 0.98089 1.00000
  Li2 Li 0.48985 0.97970 0.48089 1.00000
  Tm1 Tm 0.80398 0.60796 0.50179 1.00000
  Tm2 Tm 0.19602 0.39204 0.00179 1.00000
  Th1 Th 0.87034 0.74068 0.79808 1.00000
  Th2 Th 0.10884 0.21767 0.68185 1.00000
  Th3 Th 0.12966 0.25932 0.29808 1.00000
  Th4 Th 0.89116 0.78233 0.18185 1.00000
  Se1 Se 0.36014 0.72027 0.99805 1.00000
  Se2 Se 0.69168 0.38336 0.84350 1.00000
  Se3 Se 0.49957 0.99915 0.78701 1.00000
  Se4 Se 0.28655 0.57309 0.65934 1.00000
  Se5 Se 0.95357 0.90713 0.57346 1.00000
  Se6 Se 0.63986 0.27973 0.49805 1.00000
  Se7 Se 0.30832 0.61664 0.34350 1.00000
  Se8 Se 0.50043 0.00085 0.28701 1.00000
  Se9 Se 0.71345 0.42691 0.15934 1.00000
  Se10 Se 0.04643 0.09287 0.07346 1.00000
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