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Rb4HoBi3Se8

Alexandria ALEX

Alex-ID: agm044528664 · Space group: R-3m (#166)

Basic Information

Formula
Rb4HoBi3Se8
Alex-ID
agm044528664
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
520.26
ų
Cell a
9.4485
Å
Cell b
9.4485
Å
Cell c
9.4485
Å
α angle
54.52
°
β angle
54.52
°
γ angle
54.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4HoBi3Se8
Rb
4.00 · 25.0%
Ho
1.00 · 6.3%
Bi
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.0215
eV/atom
Corrected total energy
-64.3605
eV
Raw total energy
-64.3605
eV

Electronic Structure

Indirect band gap
1.4545
eV
Direct band gap
1.8607
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Rb3Ho2BiSe6 RbBiSe2

Computed at

2025-01-16 04:54:14

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: agm044528664).

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 agm044528664
data_agm044528664
_cell_length_a     9.44846
_cell_length_b     9.44846
_cell_length_c     9.44846
_cell_angle_alpha  54.52100
_cell_angle_beta   54.52100
_cell_angle_gamma  54.52100
_cell_volume       520.26271
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.72855 0.24161 0.72855 1.00000
  Se2 Se 0.72855 0.72855 0.24161 1.00000
  Se3 Se 0.76525 0.76525 0.76525 1.00000
  Se4 Se 0.24161 0.72855 0.72855 1.00000
  Se5 Se 0.75839 0.27145 0.27145 1.00000
  Se6 Se 0.23475 0.23475 0.23475 1.00000
  Se7 Se 0.27145 0.27145 0.75839 1.00000
  Se8 Se 0.27145 0.75839 0.27145 1.00000
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