Navigation

HEAS Data Platform · Materials Science Database

CaRh5

Alexandria ALEX

Alex-ID: agm005447232 · Space group: Amm2 (#38)

Basic Information

Formula
CaRh5
Alex-ID
agm005447232
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
94.22
ų
Cell a
7.6220
Å
Cell b
7.6220
Å
Cell c
4.4685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaRh5
Ca
1.00 · 16.7%
Rh
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
0.0668
eV/atom
Corrected total energy
-38.3584
eV
Raw total energy
-38.3584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.0707
Total magnetisation
-0.0039
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

CaRh2 Rh

Computed at

2023-03-19 07:05:34.916388

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: agm005447232).

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 agm005447232
data_agm005447232
_cell_length_a     7.62200
_cell_length_b     7.62200
_cell_length_c     4.46848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.71853
_cell_volume       94.22013
_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 0.00128 0.99872 0.00000 1.00000
  Rh1 Rh 0.32613 0.67387 0.00000 1.00000
  Rh2 Rh 0.67347 0.32653 0.00000 1.00000
  Rh3 Rh 0.43264 0.56736 0.50000 1.00000
  Rh4 Rh 0.77964 0.22036 0.50000 1.00000
  Rh5 Rh 0.12018 0.87982 0.50000 1.00000
Get direct link