Navigation

HEAS Data Platform · Materials Science Database

Ba2Ni(AsH2)2

Alexandria ALEX

Alex-ID: agm004569074 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Ni(AsH2)2
Alex-ID
agm004569074
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.83
ų
Cell a
5.9952
Å
Cell b
5.9952
Å
Cell c
5.9952
Å
α angle
97.74
°
β angle
115.64
°
γ angle
115.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ni(AsH2)2
Ba
2.00 · 22.2%
Ni
1.00 · 11.1%
As
2.00 · 22.2%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1988
eV/atom
Formation energy
-0.3761
eV/atom
Corrected total energy
-35.2725
eV
Raw total energy
-35.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
5.6728
Total magnetisation
-0.0308
μB

Additional Information

Prototype ID

AB2C2D4_4_spg139

Decomposition

Ba(NiH3)2 BaAsH NiAs2

Computed at

2022-06-19 14:03:33.886175

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: agm004569074).

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 agm004569074
data_agm004569074
_cell_length_a     5.99524
_cell_length_b     5.99524
_cell_length_c     5.99524
_cell_angle_alpha  97.74186
_cell_angle_beta   115.63553
_cell_angle_gamma  115.63553
_cell_volume       160.83143
_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 0.50000 0.75000 0.25000 1.00000
  Ba2 Ba 0.50000 0.25000 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.65464 0.65464 1.00000
  As2 As 1.00000 0.34536 0.34536 1.00000
  H1 H 0.00000 0.82912 0.17088 1.00000
  H2 H 0.65823 0.82912 0.82912 1.00000
  H3 H 0.00000 0.17088 0.82912 1.00000
  H4 H 0.34177 0.17088 0.17088 1.00000
Get direct link