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BaInH6Au

Alexandria ALEX

Alex-ID: agm097059930 · Space group: P1 (#1)

Basic Information

Formula
BaInH6Au
Alex-ID
agm097059930
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.39
ų
Cell a
7.0489
Å
Cell b
4.8017
Å
Cell c
4.7794
Å
α angle
76.09
°
β angle
70.34
°
γ angle
61.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInH6Au
Ba
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.1837
eV/atom
Corrected total energy
-29.0617
eV
Raw total energy
-29.0617
eV

Electronic Structure

Indirect band gap
1.6132
eV
Direct band gap
2.0217
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_70_spg1

Decomposition

BaIn4Au3 InH10 Ba2(H2Au)3 BaH2

Computed at

2025-05-27 02:33:25

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: agm097059930).

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 agm097059930
data_agm097059930
_cell_length_a     7.04893
_cell_length_b     4.80169
_cell_length_c     4.77939
_cell_angle_alpha  76.08757
_cell_angle_beta   70.33545
_cell_angle_gamma  61.61999
_cell_volume       133.39044
_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 0.38158 0.36662 0.56930 1.00000
  In1 In 0.94558 0.94430 0.03179 1.00000
  H1 H 0.47229 0.88183 0.27596 1.00000
  H2 H 0.15993 0.57018 0.15956 1.00000
  H3 H 0.82487 0.26561 0.26138 1.00000
  H4 H 0.14434 0.00319 0.68741 1.00000
  H5 H 0.52271 0.58739 0.88365 1.00000
  H6 H 0.87531 0.64678 0.66113 1.00000
  Au1 Au 0.67338 0.73409 0.96982 1.00000
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