BaGa2H11

Alexandria ALEX

Alex-ID: agm098969863 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

BaGa2H11

Alex-ID

agm098969863

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

341.27

Å³

Cell a

7.1285

Cell b

8.8251

Cell c

7.0444

α angle

92.70

β angle

121.91

γ angle

109.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaGa2H11

2.00 · 7.1%

4.00 · 14.3%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.0239

eV/atom

Formation energy

-0.1798

eV/atom

Corrected total energy

-92.2727

Raw total energy

-92.2727

Electronic Structure

Indirect band gap

1.3912

Direct band gap

1.4252

DOS at Fermi level

-0.0002

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C11_312_spg1

Decomposition

Ba(GaH4)2 H2

Computed at

2025-05-28 15:09:28

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: agm098969863).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm098969863
data_agm098969863
_cell_length_a     7.12847
_cell_length_b     8.82511
_cell_length_c     7.04436
_cell_angle_alpha  92.69809
_cell_angle_beta   121.91445
_cell_angle_gamma  109.26499
_cell_volume       341.26907
_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 0.20977 0.74811 0.06333 1.00000
  Ba2 Ba 0.42756 0.20926 0.71535 1.00000
  Ga1 Ga 0.33267 0.18587 0.19893 1.00000
  Ga2 Ga 0.72755 0.96050 0.72586 1.00000
  Ga3 Ga 0.71227 0.58877 0.10524 1.00000
  Ga4 Ga 0.90484 0.25093 0.72204 1.00000
  H1 H 0.77591 0.55569 0.56330 1.00000
  H2 H 0.92739 0.08663 0.25098 1.00000
  H3 H 0.75857 0.63476 0.57647 1.00000
  H4 H 0.87173 0.10343 0.31176 1.00000
  H5 H 0.03857 0.91347 0.62522 1.00000
  H6 H 0.26500 0.54097 0.39552 1.00000
  H7 H 0.05300 0.87135 0.54006 1.00000
  H8 H 0.25411 0.46939 0.32011 1.00000
  H9 H 0.58815 0.82660 0.48058 1.00000
  H10 H 0.66130 0.27073 0.48123 1.00000
  H11 H 0.38977 0.07157 0.04263 1.00000
  H12 H 0.53285 0.94068 0.78826 1.00000
  H13 H 0.93094 0.39415 0.90300 1.00000
  H14 H 0.66176 0.40999 0.15498 1.00000
  H15 H 0.56682 0.67730 0.13627 1.00000
  H16 H 0.12187 0.33447 0.69511 1.00000
  H17 H 0.17884 0.59739 0.66327 1.00000
  H18 H 0.63997 0.55479 0.84360 1.00000
  H19 H 0.99619 0.70815 0.27464 1.00000
  H20 H 0.91544 0.89324 0.91093 1.00000
  H21 H 0.29159 0.01652 0.32431 1.00000
  H22 H 0.26557 0.68529 0.68702 1.00000

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