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BaLi(TmSe2)2

Alexandria ALEX

Alex-ID: agm004778076 · Space group: Cmcm (#63)

Basic Information

Formula
BaLi(TmSe2)2
Alex-ID
agm004778076
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
410.78
ų
Cell a
4.2101
Å
Cell b
7.1993
Å
Cell c
14.1721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi(TmSe2)2
Ba
2.00 · 12.5%
Li
2.00 · 12.5%
Tm
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.7621
eV/atom
Corrected total energy
-81.6784
eV
Raw total energy
-81.6784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

LiTm3Se4 BaLiTmSe3 BaSe

Computed at

2022-07-17 00:59:08.560896

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: agm004778076).

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 agm004778076
data_agm004778076
_cell_length_a     4.21011
_cell_length_b     7.19935
_cell_length_c     14.17209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.00139
_cell_volume       410.78379
_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
  Ba1 Ba 0.11784 0.23568 0.75000 1.00000
  Ba2 Ba 0.88216 0.76432 0.25000 1.00000
  Li1 Li 0.84484 0.68969 0.75000 1.00000
  Li2 Li 0.15516 0.31031 0.25000 1.00000
  Tm1 Tm 0.37339 0.74677 0.55612 1.00000
  Tm2 Tm 0.62661 0.25323 0.05612 1.00000
  Tm3 Tm 0.62661 0.25323 0.44388 1.00000
  Tm4 Tm 0.37339 0.74677 0.94388 1.00000
  Se1 Se 0.26373 0.52746 0.11111 1.00000
  Se2 Se 0.73627 0.47254 0.61111 1.00000
  Se3 Se 0.73627 0.47254 0.88889 1.00000
  Se4 Se 0.26373 0.52746 0.38889 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.43745 0.87491 0.75000 1.00000
  Se8 Se 0.56255 0.12509 0.25000 1.00000
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