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CaRh

Alexandria ALEX

Alex-ID: agm005490484 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
CaRh
Alex-ID
agm005490484
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
164.61
ų
Cell a
5.4805
Å
Cell b
5.4805
Å
Cell c
5.4805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaRh
Ca
4.00 · 50.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3099
eV/atom
Formation energy
-0.0948
eV/atom
Corrected total energy
-38.1723
eV
Raw total energy
-38.1723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Ca5Rh2 CaRh2

Computed at

2023-03-18 09:42:50.934303

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: agm005490484).

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 agm005490484
data_agm005490484
_cell_length_a     5.48050
_cell_length_b     5.48050
_cell_length_c     5.48050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.61151
_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 0.41230 0.41230 0.41230 1.00000
  Ca2 Ca 0.08770 0.58770 0.91230 1.00000
  Ca3 Ca 0.58770 0.91230 0.08770 1.00000
  Ca4 Ca 0.91230 0.08770 0.58770 1.00000
  Rh1 Rh 0.10136 0.10136 0.10136 1.00000
  Rh2 Rh 0.39864 0.89864 0.60136 1.00000
  Rh3 Rh 0.89864 0.60136 0.39864 1.00000
  Rh4 Rh 0.60136 0.39864 0.89864 1.00000
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