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RbCa3Rh

Alexandria ALEX

Alex-ID: agm003053124 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
RbCa3Rh
Alex-ID
agm003053124
Elements
3
Sites
20
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
908.89
ų
Cell a
10.8728
Å
Cell b
10.8728
Å
Cell c
10.8728
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCa3Rh
Ca
12.00 · 60.0%
Rh
4.00 · 20.0%
Rb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1696
eV/atom
Formation energy
-0.0951
eV/atom
Corrected total energy
-59.2024
eV
Raw total energy
-59.2024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_47_spg227

Decomposition

Ca3Rh Rb

Computed at

2016-01-21 12:21:15

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: agm003053124).

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 agm003053124
data_agm003053124
_cell_length_a     10.87282
_cell_length_b     10.87282
_cell_length_c     10.87282
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       908.88932
_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
  Ca1 Ca 0.67450 0.32550 0.32550 1.00000
  Ca2 Ca 0.92450 0.57550 0.57550 1.00000
  Ca3 Ca 0.57550 0.57550 0.92450 1.00000
  Ca4 Ca 0.57550 0.92450 0.92450 1.00000
  Ca5 Ca 0.92450 0.57550 0.92450 1.00000
  Ca6 Ca 0.67450 0.32550 0.67450 1.00000
  Ca7 Ca 0.57550 0.92450 0.57550 1.00000
  Ca8 Ca 0.92450 0.92450 0.57550 1.00000
  Ca9 Ca 0.32550 0.67450 0.32550 1.00000
  Ca10 Ca 0.32550 0.67450 0.67450 1.00000
  Ca11 Ca 0.32550 0.32550 0.67450 1.00000
  Ca12 Ca 0.67450 0.67450 0.32550 1.00000
  Rh1 Rh 0.62500 0.62500 0.62500 1.00000
  Rh2 Rh 0.62500 0.12500 0.62500 1.00000
  Rh3 Rh 0.12500 0.62500 0.62500 1.00000
  Rh4 Rh 0.62500 0.62500 0.12500 1.00000
  Rb1 Rb 0.12500 0.12500 0.12500 1.00000
  Rb2 Rb 0.12500 0.62500 0.12500 1.00000
  Rb3 Rb 0.62500 0.12500 0.12500 1.00000
  Rb4 Rb 0.12500 0.12500 0.62500 1.00000
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