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Rb3Ho5

Alexandria ALEX

Alex-ID: agm010097074 · Space group: Immm (#71)

Basic Information

Formula
Rb3Ho5
Alex-ID
agm010097074
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.48
ų
Cell a
9.1787
Å
Cell b
9.1787
Å
Cell c
9.1787
Å
α angle
141.86
°
β angle
137.03
°
γ angle
58.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ho5
Rb
3.00 · 37.5%
Ho
5.00 · 62.5%

Energy & Stability

Energy above hull
0.6878
eV/atom
Formation energy
0.6878
eV/atom
Corrected total energy
-20.2930
eV
Raw total energy
-20.2930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.9693
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A3B5_39_spg71

Decomposition

Ho Rb

Computed at

2024-06-24 11:48:47.644724

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: agm010097074).

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 agm010097074
data_agm010097074
_cell_length_a     9.17874
_cell_length_b     9.17874
_cell_length_c     9.17874
_cell_angle_alpha  141.86111
_cell_angle_beta   137.03115
_cell_angle_gamma  58.78570
_cell_volume       322.48358
_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 0.87194 0.87194 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.12806 0.12806 0.00000 1.00000
  Ho1 Ho 0.38215 0.38215 0.00000 1.00000
  Ho2 Ho 0.61785 0.61785 0.00000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Ho4 Ho 0.26859 0.76859 0.50000 1.00000
  Ho5 Ho 0.73141 0.23141 0.50000 1.00000
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