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BaGeH6

Alexandria ALEX

Alex-ID: agm076190870 · Space group: P1 (#1)

Basic Information

Formula
BaGeH6
Alex-ID
agm076190870
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.08
ų
Cell a
5.3878
Å
Cell b
5.4822
Å
Cell c
5.3102
Å
α angle
68.73
°
β angle
54.73
°
γ angle
67.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGeH6
Ba
1.00 · 12.5%
Ge
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.1897
eV/atom
Corrected total energy
-27.4958
eV
Raw total energy
-27.4958
eV

Electronic Structure

Indirect band gap
1.2945
eV
Direct band gap
1.5944
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_685_spg5

Decomposition

GeH8 Ge BaH2

Computed at

2025-05-27 18:50:34

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: agm076190870).

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 agm076190870
data_agm076190870
_cell_length_a     5.38783
_cell_length_b     5.48216
_cell_length_c     5.31019
_cell_angle_alpha  68.73454
_cell_angle_beta   54.73350
_cell_angle_gamma  67.28139
_cell_volume       116.07557
_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 0.37498 0.37560 0.03607 1.00000
  Ge1 Ge 0.13380 0.04486 0.78744 1.00000
  H1 H 0.56298 0.70652 0.19967 1.00000
  H2 H 0.40984 0.20959 0.58806 1.00000
  H3 H 0.93160 0.24001 0.04846 1.00000
  H4 H 0.92794 0.75818 0.43230 1.00000
  H5 H 0.47249 0.79248 0.11114 1.00000
  H6 H 0.93637 0.62276 0.54687 1.00000
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