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Ba2(H2Au)3

Alexandria ALEX

Alex-ID: agm006356153 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ba2(H2Au)3
Alex-ID
agm006356153
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
386.46
ų
Cell a
5.4755
Å
Cell b
8.4738
Å
Cell c
9.1073
Å
α angle
102.67
°
β angle
96.79
°
γ angle
107.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(H2Au)3
Ba
4.00 · 18.2%
H
12.00 · 54.5%
Au
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.4048
eV/atom
Corrected total energy
-75.1381
eV
Raw total energy
-75.1381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
6.2483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_592_spg12

Decomposition

Ba2(H2Au)3

Computed at

2024-02-24 17:07:42

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: agm006356153).

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 agm006356153
data_agm006356153
_cell_length_a     5.47555
_cell_length_b     8.47378
_cell_length_c     9.10734
_cell_angle_alpha  102.66808
_cell_angle_beta   96.79178
_cell_angle_gamma  107.08135
_cell_volume       386.46083
_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 0.39102 0.20537 0.98709 1.00000
  Ba2 Ba 0.39194 0.70531 0.48697 1.00000
  Ba3 Ba 0.60889 0.79471 0.01290 1.00000
  Ba4 Ba 0.60797 0.29452 0.51300 1.00000
  H1 H 0.30329 0.88668 0.76551 1.00000
  H2 H 0.24571 0.47349 0.93268 1.00000
  H3 H 0.84934 0.11831 0.95010 1.00000
  H4 H 0.24602 0.97280 0.43247 1.00000
  H5 H 0.30323 0.38620 0.26581 1.00000
  H6 H 0.85031 0.61767 0.44998 1.00000
  H7 H 0.69697 0.11342 0.23478 1.00000
  H8 H 0.75371 0.52666 0.06734 1.00000
  H9 H 0.15055 0.88178 0.04986 1.00000
  H10 H 0.75429 0.02694 0.56748 1.00000
  H11 H 0.69685 0.61397 0.73400 1.00000
  H12 H 0.14974 0.38214 0.55003 1.00000
  Au1 Au 0.00011 0.75033 0.74973 1.00000
  Au2 Au 0.20044 0.43179 0.74282 1.00000
  Au3 Au 0.79913 0.06859 0.75731 1.00000
  Au4 Au 0.20098 0.93128 0.24264 1.00000
  Au5 Au 0.00007 0.24981 0.25030 1.00000
  Au6 Au 0.79943 0.56821 0.25720 1.00000
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