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CaCu2Rh3

Alexandria ALEX

Alex-ID: agm034695607 · Space group: Cmmm (#65)

Basic Information

Formula
CaCu2Rh3
Alex-ID
agm034695607
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
98.35
ų
Cell a
5.1606
Å
Cell b
5.1606
Å
Cell c
4.3111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCu2Rh3
Ca
1.00 · 16.7%
Cu
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.0785
eV/atom
Corrected total energy
-32.8470
eV
Raw total energy
-32.8470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.2587
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

Rh Cu CaRh2

Computed at

2024-09-14 10:42:01.523528

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: agm034695607).

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 agm034695607
data_agm034695607
_cell_length_a     5.16057
_cell_length_b     5.16057
_cell_length_c     4.31110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.05817
_cell_volume       98.35209
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.17242 0.82758 0.00000 1.00000
  Rh2 Rh 0.82758 0.17242 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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