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ZnCo(NiH3)2

Alexandria ALEX

Alex-ID: agm007738540 · Space group: Cm (#8)

Basic Information

Formula
ZnCo(NiH3)2
Alex-ID
agm007738540
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
80.33
ų
Cell a
4.5004
Å
Cell b
4.5011
Å
Cell c
4.8383
Å
α angle
99.18
°
β angle
98.82
°
γ angle
120.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCo(NiH3)2
Zn
1.00 · 10.0%
Co
1.00 · 10.0%
Ni
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.0646
eV/atom
Corrected total energy
-40.0540
eV
Raw total energy
-40.0540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2076_spg12

Decomposition

CoH NiH4 ZnNi H2

Computed at

2024-03-15 20:33:20.569674

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: agm007738540).

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 agm007738540
data_agm007738540
_cell_length_a     4.50038
_cell_length_b     4.50114
_cell_length_c     4.83830
_cell_angle_alpha  99.17702
_cell_angle_beta   98.82339
_cell_angle_gamma  120.30462
_cell_volume       80.32695
_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 0.86883 0.86966 0.97167 1.00000
  Co1 Co 0.00340 0.00327 0.48519 1.00000
  Ni1 Ni 0.35648 0.68505 0.51639 1.00000
  Ni2 Ni 0.68488 0.35615 0.51630 1.00000
  H1 H 0.75770 0.09192 0.68211 1.00000
  H2 H 0.09120 0.75814 0.68168 1.00000
  H3 H 0.62706 0.62600 0.31090 1.00000
  H4 H 0.27680 0.95194 0.32542 1.00000
  H5 H 0.95296 0.27643 0.32576 1.00000
  H6 H 0.38069 0.38143 0.68457 1.00000
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