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Ba2InH

Alexandria ALEX

Alex-ID: agm007378920 · Space group: Cccm (#66)

Alexandria Database API

Basic Information

Formula
Ba2InH
Alex-ID
agm007378920
Elements
3
Sites
8
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
282.28
ų
Cell a
8.1116
Å
Cell b
8.1116
Å
Cell c
6.1373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2InH
Ba
4.00 · 50.0%
In
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.3982
eV/atom
Corrected total energy
-22.8953
eV
Raw total energy
-22.8953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1200
eV
DOS at Fermi level
4.7967
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_74_spg63

Decomposition

Ba9In4H BaIn BaH2

Computed at

2024-03-16 09:17:43.704514

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: agm007378920).

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 agm007378920
data_agm007378920
_cell_length_a     8.11158
_cell_length_b     8.11158
_cell_length_c     6.13731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.65167
_cell_volume       282.27862
_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 0.83601 0.61898 0.00000 1.00000
  Ba2 Ba 0.61898 0.83601 0.50000 1.00000
  Ba3 Ba 0.38102 0.16399 0.50000 1.00000
  Ba4 Ba 0.16399 0.38102 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.75000 1.00000
  H2 H 0.50000 0.50000 0.25000 1.00000
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