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CaRhAu

Alexandria ALEX

Alex-ID: agm005697159 · Space group: Imma (#74)

Basic Information

Formula
CaRhAu
Alex-ID
agm005697159
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
118.61
ų
Cell a
5.4504
Å
Cell b
5.5121
Å
Cell c
5.5121
Å
α angle
60.99
°
β angle
60.37
°
γ angle
60.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaRhAu
Ca
2.00 · 33.3%
Rh
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.5470
eV/atom
Corrected total energy
-28.5437
eV
Raw total energy
-28.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
4.5921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ca3Au5 CaRh2 Rh

Computed at

2023-06-17 02:06:42.607887

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: agm005697159).

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 agm005697159
data_agm005697159
_cell_length_a     5.45035
_cell_length_b     5.51210
_cell_length_c     5.51210
_cell_angle_alpha  60.98823
_cell_angle_beta   60.36990
_cell_angle_gamma  60.36990
_cell_volume       118.61118
_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 0.88248 0.36752 0.36752 1.00000
  Ca2 Ca 0.11752 0.63248 0.63248 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
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