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RbTb5Se8

Alexandria ALEX

Alex-ID: agm006115037 · Space group: C2/m (#12)

Basic Information

Formula
RbTb5Se8
Alex-ID
agm006115037
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.37
ų
Cell a
4.1726
Å
Cell b
10.1217
Å
Cell c
10.9174
Å
α angle
104.12
°
β angle
101.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTb5Se8
Rb
1.00 · 7.1%
Tb
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-1.8340
eV/atom
Corrected total energy
-77.7307
eV
Raw total energy
-77.7307
eV

Electronic Structure

Indirect band gap
1.6655
eV
Direct band gap
1.7919
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

RbTb3Se5 Tb2Se3

Computed at

2023-08-11 07:14:28.677172

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: agm006115037).

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 agm006115037
data_agm006115037
_cell_length_a     4.17256
_cell_length_b     10.12170
_cell_length_c     10.91738
_cell_angle_alpha  104.12409
_cell_angle_beta   101.01681
_cell_angle_gamma  90.00000
_cell_volume       438.37189
_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 0.50013 0.49930 0.00025 1.00000
  Tb1 Tb 0.29679 0.65924 0.59357 1.00000
  Tb2 Tb 0.70325 0.34084 0.40650 1.00000
  Tb3 Tb 0.34488 0.05092 0.68976 1.00000
  Tb4 Tb 0.65507 0.94914 0.31013 1.00000
  Tb5 Tb 0.99999 0.00007 0.99998 1.00000
  Se1 Se 0.22873 0.14478 0.45745 1.00000
  Se2 Se 0.77124 0.85528 0.54247 1.00000
  Se3 Se 0.16865 0.49492 0.33730 1.00000
  Se4 Se 0.83136 0.50516 0.66273 1.00000
  Se5 Se 0.07957 0.80507 0.15914 1.00000
  Se6 Se 0.92037 0.19506 0.84074 1.00000
  Se7 Se 0.42145 0.85236 0.84291 1.00000
  Se8 Se 0.57853 0.14786 0.15705 1.00000
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