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LiTb2CeSe5

Alexandria ALEX

Alex-ID: agm005156830 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiTb2CeSe5
Alex-ID
agm005156830
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
438.17
ų
Cell a
4.0961
Å
Cell b
8.8071
Å
Cell c
12.4886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb2CeSe5
Li
2.00 · 11.1%
Tb
4.00 · 22.2%
Ce
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-1.6502
eV/atom
Corrected total energy
-98.8351
eV
Raw total energy
-98.8351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
12.3303
Total magnetisation
1.7796
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

LiTbSe2 Tb2Se3 Ce2Se3

Computed at

2023-01-25 18:15:24.804512

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: agm005156830).

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 agm005156830
data_agm005156830
_cell_length_a     4.09609
_cell_length_b     8.80711
_cell_length_c     12.48855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.44692
_cell_volume       438.17052
_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 0.51351 0.02702 0.98099 1.00000
  Li2 Li 0.48649 0.97298 0.48099 1.00000
  Tb1 Tb 0.87702 0.75403 0.79335 1.00000
  Tb2 Tb 0.10979 0.21958 0.68435 1.00000
  Tb3 Tb 0.12298 0.24597 0.29335 1.00000
  Tb4 Tb 0.89021 0.78042 0.18435 1.00000
  Ce1 Ce 0.80400 0.60800 0.50033 1.00000
  Ce2 Ce 0.19600 0.39200 0.00033 1.00000
  Se1 Se 0.36495 0.72990 0.00105 1.00000
  Se2 Se 0.69016 0.38031 0.83368 1.00000
  Se3 Se 0.50051 0.00102 0.78512 1.00000
  Se4 Se 0.28959 0.57919 0.66730 1.00000
  Se5 Se 0.95664 0.91328 0.57780 1.00000
  Se6 Se 0.63505 0.27010 0.50105 1.00000
  Se7 Se 0.30984 0.61969 0.33368 1.00000
  Se8 Se 0.49949 0.99898 0.28512 1.00000
  Se9 Se 0.71041 0.42081 0.16730 1.00000
  Se10 Se 0.04336 0.08672 0.07780 1.00000
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