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MgZnNiH6

Alexandria ALEX

Alex-ID: agm007015830 · Space group: Imma (#74)

Basic Information

Formula
MgZnNiH6
Alex-ID
agm007015830
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
151.17
ų
Cell a
5.9757
Å
Cell b
5.9757
Å
Cell c
5.9757
Å
α angle
123.71
°
β angle
115.08
°
γ angle
91.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnNiH6
Mg
2.00 · 11.1%
Zn
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2225
eV/atom
Formation energy
0.0378
eV/atom
Corrected total energy
-55.5090
eV
Raw total energy
-55.5090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1024
eV
DOS at Fermi level
2.4375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_210_spg74

Decomposition

MgH6 ZnNi

Computed at

2024-10-22 00:46:09.132832

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: agm007015830).

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 agm007015830
data_agm007015830
_cell_length_a     5.97567
_cell_length_b     5.97567
_cell_length_c     5.97567
_cell_angle_alpha  123.71072
_cell_angle_beta   115.07853
_cell_angle_gamma  91.21131
_cell_volume       151.17452
_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
  Mg1 Mg 0.48839 0.23839 0.25000 1.00000
  Mg2 Mg 0.51161 0.76161 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  H1 H 0.20664 0.45664 0.75000 1.00000
  H2 H 0.88731 0.13731 0.75000 1.00000
  H3 H 0.82507 0.58548 0.65684 1.00000
  H4 H 0.42864 0.16823 0.84316 1.00000
  H5 H 0.82507 0.16823 0.23959 1.00000
  H6 H 0.42864 0.58548 0.26041 1.00000
  H7 H 0.79336 0.54336 0.25000 1.00000
  H8 H 0.11269 0.86269 0.25000 1.00000
  H9 H 0.17493 0.41452 0.34316 1.00000
  H10 H 0.57136 0.83177 0.15684 1.00000
  H11 H 0.17493 0.83177 0.76041 1.00000
  H12 H 0.57136 0.41452 0.73959 1.00000
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