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RbHo4ErS8

Alexandria ALEX

Alex-ID: agm004919620 · Space group: R3m (#160)

Basic Information

Formula
RbHo4ErS8
Alex-ID
agm004919620
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
394.44
ų
Cell a
8.2386
Å
Cell b
8.2386
Å
Cell c
8.2251
Å
α angle
59.95
°
β angle
59.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHo4ErS8
Rb
1.00 · 7.1%
Ho
4.00 · 28.6%
Er
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-2.2782
eV/atom
Corrected total energy
-88.7584
eV
Raw total energy
-83.4507
eV

Electronic Structure

Indirect band gap
2.3235
eV
Direct band gap
2.4808
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

RbHo3S5 Er2S3 Ho2S3

Computed at

2022-07-02 16:49:36.848002

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: agm004919620).

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 agm004919620
data_agm004919620
_cell_length_a     8.23864
_cell_length_b     8.23864
_cell_length_c     8.22514
_cell_angle_alpha  59.94570
_cell_angle_beta   59.94570
_cell_angle_gamma  60.00000
_cell_volume       394.44151
_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 0.37549 0.37549 0.87354 1.00000
  Ho1 Ho 0.62494 0.62494 0.12517 1.00000
  Ho2 Ho 0.00471 0.48589 0.50469 1.00000
  Ho3 Ho 0.48589 0.00471 0.50469 1.00000
  Ho4 Ho 0.00471 0.00471 0.50469 1.00000
  Er1 Er 0.00462 0.00462 0.98613 1.00000
  S1 S 0.23019 0.80756 0.73205 1.00000
  S2 S 0.80756 0.23019 0.73205 1.00000
  S3 S 0.23019 0.23019 0.73205 1.00000
  S4 S 0.23105 0.23105 0.30684 1.00000
  S5 S 0.75763 0.22823 0.25652 1.00000
  S6 S 0.22823 0.75763 0.25652 1.00000
  S7 S 0.75763 0.75763 0.25652 1.00000
  S8 S 0.75716 0.75716 0.72852 1.00000
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