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Ba2AlGaH

Alexandria ALEX

Alex-ID: agm007487670 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2AlGaH
Alex-ID
agm007487670
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
295.10
ų
Cell a
4.5826
Å
Cell b
6.6815
Å
Cell c
10.3762
Å
α angle
68.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlGaH
Ba
4.00 · 40.0%
Al
2.00 · 20.0%
Ga
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.3403
eV/atom
Corrected total energy
-31.1231
eV
Raw total energy
-31.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0551
eV
DOS at Fermi level
6.4882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

Ba4Al5 Ba4Ga BaH2 Ba5(Ga3H)2

Computed at

2024-03-06 01:02:20.021260

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: agm007487670).

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 agm007487670
data_agm007487670
_cell_length_a     4.58262
_cell_length_b     6.68149
_cell_length_c     10.37617
_cell_angle_alpha  68.25720
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.10246
_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 0.25000 0.29092 0.93086 1.00000
  Ba2 Ba 0.25000 0.28486 0.41361 1.00000
  Ba3 Ba 0.75000 0.70908 0.06914 1.00000
  Ba4 Ba 0.75000 0.71514 0.58639 1.00000
  Al1 Al 0.75000 0.11951 0.72032 1.00000
  Al2 Al 0.25000 0.88049 0.27968 1.00000
  Ga1 Ga 0.75000 0.09100 0.22439 1.00000
  Ga2 Ga 0.25000 0.90900 0.77561 1.00000
  H1 H 0.75000 0.32031 0.79342 1.00000
  H2 H 0.25000 0.67969 0.20658 1.00000
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