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Ba6InRhAu

Alexandria ALEX

Alex-ID: agm005099666 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
Ba6InRhAu
Alex-ID
agm005099666
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
450.50
ų
Cell a
8.2270
Å
Cell b
8.2270
Å
Cell c
7.6860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6InRhAu
Ba
6.00 · 66.7%
In
1.00 · 11.1%
Rh
1.00 · 11.1%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.2975
eV/atom
Corrected total energy
-27.6126
eV
Raw total energy
-27.6126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Ba6RhAu BaIn Ba6RhAu2 BaInRh

Computed at

2022-12-18 18:05:47.762556

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: agm005099666).

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 agm005099666
data_agm005099666
_cell_length_a     8.22698
_cell_length_b     8.22698
_cell_length_c     7.68601
_cell_angle_alpha  90.00330
_cell_angle_beta   89.99694
_cell_angle_gamma  59.99643
_cell_volume       450.50189
_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 0.01791 0.34733 0.26641 1.00000
  Ba2 Ba 0.34730 0.01794 0.73357 1.00000
  Ba3 Ba 0.63472 0.34736 0.73355 1.00000
  Ba4 Ba 0.01782 0.63481 0.73356 1.00000
  Ba5 Ba 0.34733 0.63475 0.26642 1.00000
  Ba6 Ba 0.63478 0.01785 0.26642 1.00000
  In1 In 0.99998 0.00003 0.99998 1.00000
  Rh1 Rh 0.33329 0.33330 0.50002 1.00000
  Au1 Au 0.66663 0.66667 0.49998 1.00000
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