Navigation

HEAS Data Platform · Materials Science Database

BaZnNiH6

Alexandria ALEX

Alex-ID: agm007659731 · Space group: Cm (#8)

Basic Information

Formula
BaZnNiH6
Alex-ID
agm007659731
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
100.05
ų
Cell a
4.6740
Å
Cell b
4.6740
Å
Cell c
5.2972
Å
α angle
88.48
°
β angle
88.48
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnNiH6
Ba
1.00 · 11.1%
Zn
1.00 · 11.1%
Ni
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.2842
eV/atom
Corrected total energy
-30.9810
eV
Raw total energy
-30.9810
eV

Electronic Structure

Indirect band gap
0.5065
eV
Direct band gap
0.6335
eV
DOS at Fermi level
-0.0914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_706_spg1

Decomposition

ZnH2 Ba(NiH3)2 BaZnH4

Computed at

2024-05-29 07:37:04.327400

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: agm007659731).

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 agm007659731
data_agm007659731
_cell_length_a     4.67396
_cell_length_b     4.67396
_cell_length_c     5.29716
_cell_angle_alpha  88.47650
_cell_angle_beta   88.47650
_cell_angle_gamma  59.87664
_cell_volume       100.04562
_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 0.95866 0.95866 0.95518 1.00000
  Zn1 Zn 0.60354 0.60354 0.41132 1.00000
  Ni1 Ni 0.29616 0.29616 0.55011 1.00000
  H1 H 0.63727 0.63727 0.10582 1.00000
  H2 H 0.33786 0.33786 0.84642 1.00000
  H3 H 0.64221 0.17573 0.43586 1.00000
  H4 H 0.93104 0.41788 0.62632 1.00000
  H5 H 0.17573 0.64221 0.43586 1.00000
  H6 H 0.41788 0.93104 0.62632 1.00000
Get direct link