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Ba3H3Au

Alexandria ALEX

Alex-ID: agm006451628 · Space group: R-3 (#148)

Basic Information

Formula
Ba3H3Au
Alex-ID
agm006451628
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
405.21
ų
Cell a
8.9367
Å
Cell b
8.9367
Å
Cell c
8.9367
Å
α angle
51.62
°
β angle
51.62
°
γ angle
51.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3H3Au
Ba
6.00 · 42.9%
H
6.00 · 42.9%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.5183
eV/atom
Corrected total energy
-44.7862
eV
Raw total energy
-44.7862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7580
Total magnetisation
1.7494
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

Ba3Au2 BaH2

Computed at

2024-02-27 10:01:50

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: agm006451628).

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 agm006451628
data_agm006451628
_cell_length_a     8.93675
_cell_length_b     8.93675
_cell_length_c     8.93675
_cell_angle_alpha  51.62476
_cell_angle_beta   51.62476
_cell_angle_gamma  51.62476
_cell_volume       405.20708
_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 0.43130 0.09513 0.75387 1.00000
  Ba2 Ba 0.75387 0.43130 0.09513 1.00000
  Ba3 Ba 0.09513 0.75387 0.43130 1.00000
  Ba4 Ba 0.90487 0.24613 0.56870 1.00000
  Ba5 Ba 0.24613 0.56870 0.90487 1.00000
  Ba6 Ba 0.56870 0.90487 0.24613 1.00000
  H1 H 0.20132 0.87670 0.54792 1.00000
  H2 H 0.87670 0.54792 0.20132 1.00000
  H3 H 0.54792 0.20132 0.87670 1.00000
  H4 H 0.45208 0.79868 0.12330 1.00000
  H5 H 0.12330 0.45208 0.79868 1.00000
  H6 H 0.79868 0.12330 0.45208 1.00000
  Au1 Au 0.66706 0.66706 0.66706 1.00000
  Au2 Au 0.33294 0.33294 0.33294 1.00000
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