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Ca2CuRh3

Alexandria ALEX

Alex-ID: agm033309577 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ca2CuRh3
Alex-ID
agm033309577
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
215.69
ų
Cell a
5.3686
Å
Cell b
5.3686
Å
Cell c
8.6411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CuRh3
Ca
4.00 · 33.3%
Cu
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.3480
eV/atom
Corrected total energy
-64.6128
eV
Raw total energy
-64.6128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0107
Total magnetisation
1.3021
μB

Additional Information

Prototype ID

AB2C3_159_spg194

Decomposition

CaCuRh CaRh2

Computed at

2025-04-13 12:58:57

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: agm033309577).

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 agm033309577
data_agm033309577
_cell_length_a     5.36859
_cell_length_b     5.36859
_cell_length_c     8.64112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.68588
_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 0.66667 0.33333 0.43333 1.00000
  Ca2 Ca 0.33333 0.66667 0.56667 1.00000
  Ca3 Ca 0.33333 0.66667 0.93333 1.00000
  Ca4 Ca 0.66667 0.33333 0.06667 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16836 0.33672 0.25000 1.00000
  Rh2 Rh 0.33672 0.16836 0.75000 1.00000
  Rh3 Rh 0.83164 0.66328 0.75000 1.00000
  Rh4 Rh 0.16836 0.83164 0.25000 1.00000
  Rh5 Rh 0.83164 0.16836 0.75000 1.00000
  Rh6 Rh 0.66328 0.83164 0.25000 1.00000
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