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Ba6HAu8

Alexandria ALEX

Alex-ID: agm072149465 · Space group: P-1 (#2)

Basic Information

Formula
Ba6HAu8
Alex-ID
agm072149465
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
489.29
ų
Cell a
6.3969
Å
Cell b
9.0870
Å
Cell c
10.5311
Å
α angle
114.73
°
β angle
63.78
°
γ angle
110.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6HAu8
Ba
6.00 · 40.0%
H
1.00 · 6.7%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.6457
eV/atom
Corrected total energy
-50.6804
eV
Raw total energy
-50.6804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

BaH2 BaAu2 BaAu

Computed at

2024-10-06 12:25:45.965341

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: agm072149465).

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 agm072149465
data_agm072149465
_cell_length_a     6.39693
_cell_length_b     9.08704
_cell_length_c     10.53115
_cell_angle_alpha  114.72547
_cell_angle_beta   63.77534
_cell_angle_gamma  110.07492
_cell_volume       489.29156
_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 0.32464 0.23853 0.84659 1.00000
  Ba2 Ba 0.98284 0.73752 0.48656 1.00000
  Ba3 Ba 0.30381 0.75496 0.82868 1.00000
  Ba4 Ba 0.67536 0.76147 0.15341 1.00000
  Ba5 Ba 0.01716 0.26248 0.51344 1.00000
  Ba6 Ba 0.69619 0.24504 0.17132 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.22108 0.93688 0.22639 1.00000
  Au2 Au 0.77892 0.06312 0.77361 1.00000
  Au3 Au 0.12130 0.58777 0.10319 1.00000
  Au4 Au 0.54980 0.39636 0.55370 1.00000
  Au5 Au 0.24809 0.41030 0.21744 1.00000
  Au6 Au 0.87870 0.41223 0.89681 1.00000
  Au7 Au 0.45020 0.60364 0.44630 1.00000
  Au8 Au 0.75191 0.58970 0.78256 1.00000
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