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RbHo4ErSe8

Alexandria ALEX

Alex-ID: agm004918554 · Space group: R3m (#160)

Basic Information

Formula
RbHo4ErSe8
Alex-ID
agm004918554
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
450.08
ų
Cell a
8.6106
Å
Cell b
8.6106
Å
Cell c
8.5935
Å
α angle
59.93
°
β angle
59.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHo4ErSe8
Rb
1.00 · 7.1%
Ho
4.00 · 28.6%
Er
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-1.7060
eV/atom
Corrected total energy
-75.6527
eV
Raw total energy
-75.6527
eV

Electronic Structure

Indirect band gap
2.0494
eV
Direct band gap
2.1666
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

RbHo3Se5 RbEr3Se5 Ho2Se3

Computed at

2022-07-02 15:00:29.032798

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: agm004918554).

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 agm004918554
data_agm004918554
_cell_length_a     8.61063
_cell_length_b     8.61063
_cell_length_c     8.59354
_cell_angle_alpha  59.93417
_cell_angle_beta   59.93417
_cell_angle_gamma  60.00000
_cell_volume       450.08485
_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 0.37574 0.37574 0.87279 1.00000
  Ho1 Ho 0.62493 0.62493 0.12520 1.00000
  Ho2 Ho 0.00496 0.48524 0.50484 1.00000
  Ho3 Ho 0.48524 0.00496 0.50484 1.00000
  Ho4 Ho 0.00496 0.00496 0.50484 1.00000
  Er1 Er 0.00469 0.00469 0.98592 1.00000
  Se1 Se 0.23125 0.80415 0.73335 1.00000
  Se2 Se 0.80415 0.23125 0.73335 1.00000
  Se3 Se 0.23125 0.23125 0.73335 1.00000
  Se4 Se 0.23234 0.23234 0.30297 1.00000
  Se5 Se 0.75767 0.22781 0.25686 1.00000
  Se6 Se 0.22781 0.75767 0.25686 1.00000
  Se7 Se 0.75767 0.75767 0.25686 1.00000
  Se8 Se 0.75735 0.75735 0.72796 1.00000
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