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Cs2LiTmBr6

Alexandria ALEX

Alex-ID: agm004925035 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2LiTmBr6
Alex-ID
agm004925035
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
710.69
ų
Cell a
7.9039
Å
Cell b
7.9039
Å
Cell c
13.9062
Å
α angle
73.49
°
β angle
73.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiTmBr6
Cs
4.00 · 20.0%
Li
2.00 · 10.0%
Tm
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.8208
eV/atom
Corrected total energy
-72.6876
eV
Raw total energy
-72.6876
eV

Electronic Structure

Indirect band gap
4.3822
eV
Direct band gap
4.3822
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Cs2LiTmBr6

Computed at

2022-07-25 11:45:55.952592

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: agm004925035).

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 agm004925035
data_agm004925035
_cell_length_a     7.90392
_cell_length_b     7.90392
_cell_length_c     13.90617
_cell_angle_alpha  73.48971
_cell_angle_beta   73.48971
_cell_angle_gamma  60.00000
_cell_volume       710.69436
_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
  Cs1 Cs 0.87469 0.87469 0.37594 1.00000
  Cs2 Cs 0.12531 0.12531 0.62406 1.00000
  Cs3 Cs 0.70935 0.70935 0.87195 1.00000
  Cs4 Cs 0.29065 0.29065 0.12805 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.58622 0.58622 0.24134 1.00000
  Tm2 Tm 0.41378 0.41378 0.75866 1.00000
  Br1 Br 0.86323 0.38320 0.37037 1.00000
  Br2 Br 0.38320 0.86323 0.37037 1.00000
  Br3 Br 0.38320 0.38320 0.37037 1.00000
  Br4 Br 0.13677 0.61680 0.62963 1.00000
  Br5 Br 0.61680 0.13677 0.62963 1.00000
  Br6 Br 0.61680 0.61680 0.62963 1.00000
  Br7 Br 0.70760 0.20757 0.87725 1.00000
  Br8 Br 0.20757 0.70760 0.87725 1.00000
  Br9 Br 0.20757 0.20757 0.87725 1.00000
  Br10 Br 0.29240 0.79243 0.12275 1.00000
  Br11 Br 0.79243 0.29240 0.12275 1.00000
  Br12 Br 0.79243 0.79243 0.12275 1.00000
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