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Mg2ZnNiH5

Alexandria ALEX

Alex-ID: agm006965751 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Mg2ZnNiH5
Alex-ID
agm006965751
Elements
4
Sites
18
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
199.11
ų
Cell a
3.1040
Å
Cell b
7.9833
Å
Cell c
8.0349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnNiH5
Mg
4.00 · 22.2%
Zn
2.00 · 11.1%
Ni
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-54.4519
eV
Raw total energy
-54.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1244
eV
DOS at Fermi level
4.6165
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_935_spg26

Decomposition

Mg2NiH4 MgH6 Zn11Ni2 MgH2

Computed at

2025-04-28 17:02:22

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: agm006965751).

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 agm006965751
data_agm006965751
_cell_length_a     3.10404
_cell_length_b     7.98326
_cell_length_c     8.03487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.10677
_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 0.50000 0.28760 0.59977 1.00000
  Mg2 Mg 0.50000 0.12096 0.97786 1.00000
  Mg3 Mg 0.50000 0.78760 0.40023 1.00000
  Mg4 Mg 0.50000 0.62096 0.02214 1.00000
  Zn1 Zn 0.00000 0.06919 0.38719 1.00000
  Zn2 Zn 0.00000 0.56919 0.61281 1.00000
  Ni1 Ni 0.00000 0.38151 0.85614 1.00000
  Ni2 Ni 0.00000 0.88151 0.14386 1.00000
  H1 H 0.00000 0.58353 0.86348 1.00000
  H2 H 0.50000 0.54462 0.47212 1.00000
  H3 H 0.00000 0.18800 0.79685 1.00000
  H4 H 0.00000 0.27635 0.42287 1.00000
  H5 H 0.50000 0.87321 0.04386 1.00000
  H6 H 0.00000 0.08353 0.13652 1.00000
  H7 H 0.50000 0.04462 0.52788 1.00000
  H8 H 0.00000 0.68800 0.20315 1.00000
  H9 H 0.00000 0.77635 0.57713 1.00000
  H10 H 0.50000 0.37321 0.95614 1.00000
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