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Rb3Ga7Rh4

Alexandria ALEX

Alex-ID: agm008487102 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ga7Rh4
Alex-ID
agm008487102
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.75
ų
Cell a
8.4888
Å
Cell b
8.4888
Å
Cell c
13.0010
Å
α angle
71.44
°
β angle
71.44
°
γ angle
20.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ga7Rh4
Rb
3.00 · 21.4%
Ga
7.00 · 50.0%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3501
eV/atom
Formation energy
-0.1167
eV/atom
Corrected total energy
-55.1481
eV
Raw total energy
-55.1481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
6.0309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

Rb2Ga3 Ga17Rh10 Rb

Computed at

2024-05-29 05:12:37.654249

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: agm008487102).

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 agm008487102
data_agm008487102
_cell_length_a     8.48883
_cell_length_b     8.48883
_cell_length_c     13.00096
_cell_angle_alpha  71.43887
_cell_angle_beta   71.43887
_cell_angle_gamma  20.86712
_cell_volume       315.74551
_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 0.29717 0.29717 0.14774 1.00000
  Rb2 Rb 0.70283 0.70283 0.85226 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.31159 0.31159 0.59648 1.00000
  Ga2 Ga 0.55767 0.55767 0.69754 1.00000
  Ga3 Ga 0.92467 0.92467 0.85972 1.00000
  Ga4 Ga 0.68841 0.68841 0.40352 1.00000
  Ga5 Ga 0.07533 0.07533 0.14028 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.44233 0.44233 0.30246 1.00000
  Rh1 Rh 0.60312 0.60312 0.27218 1.00000
  Rh2 Rh 0.39688 0.39688 0.72782 1.00000
  Rh3 Rh 0.83008 0.83008 0.42536 1.00000
  Rh4 Rh 0.16992 0.16992 0.57464 1.00000
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