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Ca4RhAu

Alexandria ALEX

Alex-ID: agm005808180 · Space group: C2/c (#15)

Basic Information

Formula
Ca4RhAu
Alex-ID
agm005808180
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.89
ų
Cell a
6.4707
Å
Cell b
8.2300
Å
Cell c
8.2300
Å
α angle
111.08
°
β angle
107.83
°
γ angle
107.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4RhAu
Ca
8.00 · 66.7%
Rh
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5202
eV/atom
Corrected total energy
-43.5165
eV
Raw total energy
-43.5165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
6.4561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

Ca4RhAu

Computed at

2023-07-27 08:45:46.842442

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: agm005808180).

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 agm005808180
data_agm005808180
_cell_length_a     6.47073
_cell_length_b     8.22996
_cell_length_c     8.22996
_cell_angle_alpha  111.08291
_cell_angle_beta   107.82929
_cell_angle_gamma  107.82930
_cell_volume       343.89075
_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 0.77823 0.64608 0.76692 1.00000
  Ca2 Ca 0.09074 0.94662 0.29353 1.00000
  Ca3 Ca 0.72177 0.23308 0.35392 1.00000
  Ca4 Ca 0.40926 0.70647 0.05338 1.00000
  Ca5 Ca 0.59074 0.29353 0.94662 1.00000
  Ca6 Ca 0.27823 0.76692 0.64608 1.00000
  Ca7 Ca 0.90926 0.05338 0.70647 1.00000
  Ca8 Ca 0.22177 0.35392 0.23308 1.00000
  Rh1 Rh 0.25000 0.99872 0.00128 1.00000
  Rh2 Rh 0.75000 0.00128 0.99872 1.00000
  Au1 Au 0.75000 0.63626 0.36374 1.00000
  Au2 Au 0.25000 0.36374 0.63626 1.00000
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