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HEAS Data Platform · Materials Science Database

Zn2InNiH8

Alexandria ALEX

Alex-ID: agm007304960 · Space group: C2/m (#12)

Basic Information

Formula
Zn2InNiH8
Alex-ID
agm007304960
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.30
ų
Cell a
4.2241
Å
Cell b
4.2241
Å
Cell c
7.5858
Å
α angle
96.67
°
β angle
96.67
°
γ angle
69.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2InNiH8
Zn
2.00 · 16.7%
In
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
0.1213
eV/atom
Corrected total energy
-35.5727
eV
Raw total energy
-35.5727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

InH10 Zn53Ni16 InH2 ZnNi

Computed at

2024-10-15 11:13:43.637421

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: agm007304960).

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 agm007304960
data_agm007304960
_cell_length_a     4.22407
_cell_length_b     4.22407
_cell_length_c     7.58581
_cell_angle_alpha  96.67030
_cell_angle_beta   96.67030
_cell_angle_gamma  69.23944
_cell_volume       125.29645
_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
  Zn1 Zn 0.64637 0.64637 0.81422 1.00000
  Zn2 Zn 0.35363 0.35363 0.18578 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.79044 0.25440 0.15262 1.00000
  H2 H 0.21620 0.21620 0.97787 1.00000
  H3 H 0.25440 0.79044 0.15262 1.00000
  H4 H 0.20956 0.74560 0.84738 1.00000
  H5 H 0.78380 0.78380 0.02213 1.00000
  H6 H 0.74560 0.20956 0.84738 1.00000
  H7 H 0.68004 0.68004 0.60434 1.00000
  H8 H 0.31996 0.31996 0.39566 1.00000
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