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BaMg(GaH6)2

Alexandria ALEX

Alex-ID: agm095014710 · Space group: R-3m (#166)

Basic Information

Formula
BaMg(GaH6)2
Alex-ID
agm095014710
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.67
ų
Cell a
7.0167
Å
Cell b
7.0167
Å
Cell c
7.0167
Å
α angle
47.47
°
β angle
47.47
°
γ angle
47.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg(GaH6)2
Ba
1.00 · 6.3%
Mg
1.00 · 6.3%
Ga
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-0.0951
eV/atom
Corrected total energy
-49.9751
eV
Raw total energy
-49.9751
eV

Electronic Structure

Indirect band gap
0.6757
eV
Direct band gap
1.3457
eV
DOS at Fermi level
-0.0188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D12_57_spg166

Decomposition

Ba(GaH)2 MgH6 Ba(GaH4)2

Computed at

2025-05-26 13:53:09

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: agm095014710).

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 agm095014710
data_agm095014710
_cell_length_a     7.01668
_cell_length_b     7.01668
_cell_length_c     7.01668
_cell_angle_alpha  47.47073
_cell_angle_beta   47.47073
_cell_angle_gamma  47.47073
_cell_volume       171.67108
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.18490 0.18490 0.18490 1.00000
  Ga2 Ga 0.81510 0.81510 0.81510 1.00000
  H1 H 0.46636 0.46636 0.00881 1.00000
  H2 H 0.53364 0.53364 0.99119 1.00000
  H3 H 0.46636 0.00881 0.46636 1.00000
  H4 H 0.53364 0.99119 0.53364 1.00000
  H5 H 0.00881 0.46636 0.46636 1.00000
  H6 H 0.99119 0.53364 0.53364 1.00000
  H7 H 0.26847 0.81898 0.26847 1.00000
  H8 H 0.73153 0.18102 0.73153 1.00000
  H9 H 0.81898 0.26847 0.26847 1.00000
  H10 H 0.18102 0.73153 0.73153 1.00000
  H11 H 0.26847 0.26847 0.81898 1.00000
  H12 H 0.73153 0.73153 0.18102 1.00000
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