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BaGa2H7

Alexandria ALEX

Alex-ID: agm006201133 · Space group: R-3m (#166)

Basic Information

Formula
BaGa2H7
Alex-ID
agm006201133
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.16
ų
Cell a
6.8941
Å
Cell b
6.8925
Å
Cell c
5.3257
Å
α angle
130.27
°
β angle
49.88
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGa2H7
H
7.00 · 70.0%
Ba
1.00 · 10.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.1224
eV/atom
Corrected total energy
-31.8837
eV
Raw total energy
-31.8837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.0384
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C7_560_spg12

Decomposition

Ba(GaH4)2 Ba(GaH)2

Computed at

2023-11-18 01:19:41

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: agm006201133).

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 agm006201133
data_agm006201133
_cell_length_a     6.89412
_cell_length_b     6.89245
_cell_length_c     5.32571
_cell_angle_alpha  130.26916
_cell_angle_beta   49.88377
_cell_angle_gamma  119.97269
_cell_volume       146.15971
_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
  H1 H 0.11489 0.84992 0.20814 1.00000
  H2 H 0.82975 0.86387 0.79072 1.00000
  H3 H 0.46528 0.49867 0.78949 1.00000
  H4 H 0.11722 0.21237 0.20106 1.00000
  H5 H 0.47339 0.85431 0.49676 1.00000
  H6 H 0.48096 0.21365 0.20470 1.00000
  H7 H 0.83112 0.49779 0.78688 1.00000
  Ba1 Ba 0.97322 0.35609 0.99680 1.00000
  Ga1 Ga 0.30504 0.02323 0.00159 1.00000
  Ga2 Ga 0.64153 0.68748 0.99203 1.00000
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