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Rb3Tm2SbSe6

Alexandria ALEX

Alex-ID: agm033410120 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Tm2SbSe6
Alex-ID
agm033410120
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.14
ų
Cell a
10.2505
Å
Cell b
10.2505
Å
Cell c
9.3717
Å
α angle
69.57
°
β angle
69.57
°
γ angle
23.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tm2SbSe6
Rb
3.00 · 25.0%
Tm
2.00 · 16.7%
Sb
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.3727
eV/atom
Corrected total energy
-53.3843
eV
Raw total energy
-53.3843
eV

Electronic Structure

Indirect band gap
1.7762
eV
Direct band gap
1.7795
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbSbSe2 RbTmSe2

Computed at

2024-11-03 00:15:19.749246

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: agm033410120).

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 agm033410120
data_agm033410120
_cell_length_a     10.25049
_cell_length_b     10.25049
_cell_length_c     9.37168
_cell_angle_alpha  69.57456
_cell_angle_beta   69.57456
_cell_angle_gamma  23.72455
_cell_volume       370.13976
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.83454 0.83454 0.83395 1.00000
  Rb3 Rb 0.16546 0.16546 0.16605 1.00000
  Tm1 Tm 0.83206 0.83206 0.33563 1.00000
  Tm2 Tm 0.16794 0.16794 0.66437 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.34395 0.34395 0.11920 1.00000
  Se2 Se 0.67901 0.67901 0.44785 1.00000
  Se3 Se 0.65605 0.65605 0.88080 1.00000
  Se4 Se 0.01494 0.01494 0.77520 1.00000
  Se5 Se 0.98506 0.98506 0.22480 1.00000
  Se6 Se 0.32099 0.32099 0.55215 1.00000
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