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Ba9HAu6

Alexandria ALEX

Alex-ID: agm073027240 · Space group: R-3 (#148)

Basic Information

Formula
Ba9HAu6
Alex-ID
agm073027240
Elements
3
Sites
16
Space group
R-3 (#148)
Crystal system
trigonal
Volume
574.45
ų
Cell a
8.7054
Å
Cell b
8.7054
Å
Cell c
8.7054
Å
α angle
71.33
°
β angle
71.33
°
γ angle
71.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba9HAu6
Ba
9.00 · 56.3%
H
1.00 · 6.3%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.6114
eV/atom
Corrected total energy
-49.9905
eV
Raw total energy
-49.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C9_40_spg148

Decomposition

Ba3Au2 BaH2 BaAu

Computed at

2024-10-29 00:28:30

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: agm073027240).

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 agm073027240
data_agm073027240
_cell_length_a     8.70544
_cell_length_b     8.70544
_cell_length_c     8.70544
_cell_angle_alpha  71.32919
_cell_angle_beta   71.32919
_cell_angle_gamma  71.32919
_cell_volume       574.45235
_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 0.33763 0.60155 0.83141 1.00000
  Ba2 Ba 0.66237 0.39845 0.16859 1.00000
  Ba3 Ba 0.60155 0.83141 0.33763 1.00000
  Ba4 Ba 0.39845 0.16859 0.66237 1.00000
  Ba5 Ba 0.83141 0.33763 0.60155 1.00000
  Ba6 Ba 0.16859 0.66237 0.39845 1.00000
  Ba7 Ba 0.20138 0.20138 0.20138 1.00000
  Ba8 Ba 0.79862 0.79862 0.79862 1.00000
  Ba9 Ba 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.96141 0.59244 0.15536 1.00000
  Au2 Au 0.03859 0.40756 0.84464 1.00000
  Au3 Au 0.59244 0.15536 0.96141 1.00000
  Au4 Au 0.40756 0.84464 0.03859 1.00000
  Au5 Au 0.15536 0.96141 0.59244 1.00000
  Au6 Au 0.84464 0.03859 0.40756 1.00000
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