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BaAlH5Au

Alexandria ALEX

Alex-ID: agm006809284 · Space group: C2/c (#15)

Basic Information

Formula
BaAlH5Au
Alex-ID
agm006809284
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.27
ų
Cell a
6.7947
Å
Cell b
6.7947
Å
Cell c
6.9172
Å
α angle
86.32
°
β angle
86.32
°
γ angle
135.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAlH5Au
Ba
2.00 · 12.5%
Al
2.00 · 12.5%
H
10.00 · 62.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2357
eV/atom
Formation energy
-0.1572
eV/atom
Corrected total energy
-52.8047
eV
Raw total energy
-52.8047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0968
eV
DOS at Fermi level
4.2992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_187_spg15

Decomposition

BaAlH5 Ba2(H2Au)3 AlAu2 H6Au

Computed at

2024-01-27 15:38:54.496426

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: agm006809284).

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 agm006809284
data_agm006809284
_cell_length_a     6.79469
_cell_length_b     6.79469
_cell_length_c     6.91720
_cell_angle_alpha  86.32120
_cell_angle_beta   86.32120
_cell_angle_gamma  135.58228
_cell_volume       220.26609
_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 0.35048 0.64952 0.75000 1.00000
  Ba2 Ba 0.64952 0.35048 0.25000 1.00000
  Al1 Al 0.66180 0.33820 0.75000 1.00000
  Al2 Al 0.33820 0.66180 0.25000 1.00000
  H1 H 0.79634 0.20366 0.75000 1.00000
  H2 H 0.20366 0.79634 0.25000 1.00000
  H3 H 0.40724 0.08566 0.61729 1.00000
  H4 H 0.59276 0.91434 0.38271 1.00000
  H5 H 0.91434 0.59276 0.88271 1.00000
  H6 H 0.08566 0.40724 0.11729 1.00000
  H7 H 0.37558 0.21958 0.93166 1.00000
  H8 H 0.62442 0.78042 0.06834 1.00000
  H9 H 0.78042 0.62442 0.56834 1.00000
  H10 H 0.21958 0.37558 0.43166 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
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