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Ba2Ni2H

Alexandria ALEX

Alex-ID: agm007184885 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2Ni2H
Alex-ID
agm007184885
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
251.57
ų
Cell a
4.1719
Å
Cell b
7.2479
Å
Cell c
8.7282
Å
α angle
72.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ni2H
Ba
4.00 · 40.0%
Ni
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.1147
eV/atom
Corrected total energy
-38.4528
eV
Raw total energy
-38.4528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
5.3359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2185_spg2

Decomposition

Ba6Ni Ba2Ni3 BaH2

Computed at

2024-03-06 03:37:43.887052

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: agm007184885).

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 agm007184885
data_agm007184885
_cell_length_a     4.17194
_cell_length_b     7.24787
_cell_length_c     8.72823
_cell_angle_alpha  72.40388
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.57303
_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 0.76074 0.92731 1.00000
  Ba2 Ba 0.25000 0.75855 0.44176 1.00000
  Ba3 Ba 0.75000 0.23926 0.07269 1.00000
  Ba4 Ba 0.75000 0.24145 0.55824 1.00000
  Ni1 Ni 0.75000 0.58470 0.72945 1.00000
  Ni2 Ni 0.25000 0.41530 0.27055 1.00000
  Ni3 Ni 0.75000 0.58254 0.22853 1.00000
  Ni4 Ni 0.25000 0.41746 0.77147 1.00000
  H1 H 0.75000 0.81902 0.66804 1.00000
  H2 H 0.25000 0.18098 0.33196 1.00000
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