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Ba8HAu3

Alexandria ALEX

Alex-ID: agm005996877 · Space group: R-3m (#166)

Basic Information

Formula
Ba8HAu3
Alex-ID
agm005996877
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
574.95
ų
Cell a
9.4037
Å
Cell b
9.4088
Å
Cell c
9.2518
Å
α angle
120.46
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8HAu3
Ba
8.00 · 66.7%
H
1.00 · 8.3%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.4200
eV/atom
Corrected total energy
-33.4936
eV
Raw total energy
-33.4936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.0883
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

Ba3Au Ba2Au BaH2

Computed at

2023-07-10 12:26:43.076256

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: agm005996877).

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 agm005996877
data_agm005996877
_cell_length_a     9.40374
_cell_length_b     9.40881
_cell_length_c     9.25175
_cell_angle_alpha  120.45701
_cell_angle_beta   89.99997
_cell_angle_gamma  119.98214
_cell_volume       574.94792
_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 0.25427 0.50853 0.76225 1.00000
  Ba2 Ba 0.74573 0.49147 0.23775 1.00000
  Ba3 Ba 0.24461 0.00504 0.76484 1.00000
  Ba4 Ba 0.76043 0.00504 0.76484 1.00000
  Ba5 Ba 0.76256 0.52512 0.76700 1.00000
  Ba6 Ba 0.23744 0.47488 0.23300 1.00000
  Ba7 Ba 0.23957 0.99496 0.23516 1.00000
  Ba8 Ba 0.75539 0.99496 0.23516 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
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