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Ca6Rh2Au

Alexandria ALEX

Alex-ID: agm005703373 · Space group: Immm (#71)

Basic Information

Formula
Ca6Rh2Au
Alex-ID
agm005703373
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
493.42
ų
Cell a
8.6508
Å
Cell b
8.6508
Å
Cell c
8.6508
Å
α angle
102.84
°
β angle
112.60
°
γ angle
113.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Rh2Au
Ca
12.00 · 66.7%
Rh
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.4324
eV/atom
Corrected total energy
-67.7692
eV
Raw total energy
-67.7692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
9.9219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ca4RhAu Ca5Rh2Au Ca5Rh2

Computed at

2023-07-06 13:58:20.350184

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: agm005703373).

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 agm005703373
data_agm005703373
_cell_length_a     8.65079
_cell_length_b     8.65079
_cell_length_c     8.65079
_cell_angle_alpha  102.83778
_cell_angle_beta   112.59823
_cell_angle_gamma  113.17506
_cell_volume       493.41852
_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 0.53589 0.71350 0.82239 1.00000
  Ca2 Ca 0.46411 0.28650 0.17761 1.00000
  Ca3 Ca 0.10888 0.28650 0.82239 1.00000
  Ca4 Ca 0.89112 0.71350 0.17761 1.00000
  Ca5 Ca 0.80334 0.75607 0.55941 1.00000
  Ca6 Ca 0.19666 0.24393 0.44059 1.00000
  Ca7 Ca 0.19666 0.75607 0.95273 1.00000
  Ca8 Ca 0.80334 0.24393 0.04727 1.00000
  Ca9 Ca 0.67993 0.33950 0.65956 1.00000
  Ca10 Ca 0.32007 0.66050 0.34044 1.00000
  Ca11 Ca 0.32007 0.97963 0.65956 1.00000
  Ca12 Ca 0.67993 0.02037 0.34044 1.00000
  Rh1 Rh 0.50000 0.37271 0.87271 1.00000
  Rh2 Rh 0.50000 0.62729 0.12729 1.00000
  Rh3 Rh 0.68694 0.00000 0.68694 1.00000
  Rh4 Rh 0.31306 1.00000 0.31306 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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