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RbHo2RuO8

Alexandria ALEX

Alex-ID: agm004899343 · Space group: P-1 (#2)

Basic Information

Formula
RbHo2RuO8
Alex-ID
agm004899343
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.60
ų
Cell a
4.7994
Å
Cell b
4.5402
Å
Cell c
7.7294
Å
α angle
81.60
°
β angle
86.10
°
γ angle
94.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHo2RuO8
Rb
1.00 · 8.3%
Ho
2.00 · 16.7%
Ru
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
-2.3306
eV/atom
Corrected total energy
-87.0334
eV
Raw total energy
-81.4151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
4.0410
Total magnetisation
0.9738
μB

Additional Information

Prototype ID

ABC2D8_828_spg2

Decomposition

RbRuO4 HoO2

Computed at

2023-01-06 00:52:21.676813

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: agm004899343).

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 agm004899343
data_agm004899343
_cell_length_a     4.79942
_cell_length_b     4.54022
_cell_length_c     7.72943
_cell_angle_alpha  81.59604
_cell_angle_beta   86.09908
_cell_angle_gamma  94.36005
_cell_volume       165.60117
_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 0.50000 1.00000
  Ho1 Ho 0.46343 0.42689 0.78529 1.00000
  Ho2 Ho 0.53657 0.57311 0.21471 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.08200 0.71152 0.19719 1.00000
  O2 O 0.74009 0.70887 0.93568 1.00000
  O3 O 0.70710 0.10203 0.16026 1.00000
  O4 O 0.91800 0.28848 0.80281 1.00000
  O5 O 0.25991 0.29113 0.06432 1.00000
  O6 O 0.29290 0.89797 0.83974 1.00000
  O7 O 0.48024 0.66186 0.50362 1.00000
  O8 O 0.51976 0.33814 0.49638 1.00000
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