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Ba12RhAu5

Alexandria ALEX

Alex-ID: agm062101432 · Space group: C2/m (#12)

Basic Information

Formula
Ba12RhAu5
Alex-ID
agm062101432
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
890.50
ų
Cell a
8.2429
Å
Cell b
8.2429
Å
Cell c
15.3829
Å
α angle
84.91
°
β angle
95.09
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12RhAu5
Ba
12.00 · 66.7%
Rh
1.00 · 5.6%
Au
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.4642
eV/atom
Corrected total energy
-55.1661
eV
Raw total energy
-55.1661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
14.4136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_36_spg12

Decomposition

Ba6RhAu2 Ba2Au

Computed at

2024-12-20 09:22:54

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: agm062101432).

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 agm062101432
data_agm062101432
_cell_length_a     8.24293
_cell_length_b     8.24293
_cell_length_c     15.38288
_cell_angle_alpha  84.91483
_cell_angle_beta   95.08517
_cell_angle_gamma  59.96440
_cell_volume       890.50156
_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
  Ba1 Ba 0.20524 0.79476 0.61874 1.00000
  Ba2 Ba 0.79476 0.20524 0.38126 1.00000
  Ba3 Ba 0.35129 0.64871 0.11326 1.00000
  Ba4 Ba 0.64871 0.35129 0.88674 1.00000
  Ba5 Ba 0.03777 0.27574 0.11341 1.00000
  Ba6 Ba 0.27574 0.03777 0.88659 1.00000
  Ba7 Ba 0.72426 0.96223 0.11341 1.00000
  Ba8 Ba 0.96223 0.72426 0.88659 1.00000
  Ba9 Ba 0.12790 0.53895 0.38132 1.00000
  Ba10 Ba 0.46105 0.87210 0.38132 1.00000
  Ba11 Ba 0.53895 0.12790 0.61868 1.00000
  Ba12 Ba 0.87210 0.46105 0.61868 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.16644 0.16644 0.50000 1.00000
  Au3 Au 0.83356 0.83356 0.50000 1.00000
  Au4 Au 0.66681 0.66681 0.00000 1.00000
  Au5 Au 0.33319 0.33319 0.00000 1.00000
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