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Mg3NiH6

Alexandria ALEX

Alex-ID: agm003575498 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Mg3NiH6
Alex-ID
agm003575498
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
181.10
ų
Cell a
4.4984
Å
Cell b
6.4380
Å
Cell c
6.4380
Å
α angle
103.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3NiH6
Mg
6.00 · 30.0%
Ni
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.2392
eV/atom
Corrected total energy
-64.7968
eV
Raw total energy
-64.7968
eV

Electronic Structure

Indirect band gap
1.0098
eV
Direct band gap
1.3226
eV
DOS at Fermi level
-0.0122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_355_spg36

Decomposition

Mg2NiH4 MgH2

Computed at

2022-03-29 08:18:18.361968

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: agm003575498).

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 agm003575498
data_agm003575498
_cell_length_a     4.49841
_cell_length_b     6.43799
_cell_length_c     6.43799
_cell_angle_alpha  103.75935
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.09847
_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 0.46983 0.91674 0.69358 1.00000
  Mg2 Mg 0.96983 0.69358 0.91674 1.00000
  Mg3 Mg 0.44175 0.38968 0.61032 1.00000
  Mg4 Mg 0.94175 0.61032 0.38968 1.00000
  Mg5 Mg 0.96983 0.08326 0.30642 1.00000
  Mg6 Mg 0.46983 0.30642 0.08326 1.00000
  Ni1 Ni 0.01321 0.19913 0.80087 1.00000
  Ni2 Ni 0.51321 0.80087 0.19913 1.00000
  H1 H 0.20295 0.67036 0.64391 1.00000
  H2 H 0.70295 0.64391 0.67036 1.00000
  H3 H 0.18291 0.41951 0.88493 1.00000
  H4 H 0.68291 0.88493 0.41951 1.00000
  H5 H 0.15233 0.05643 0.94357 1.00000
  H6 H 0.66669 0.21360 0.78640 1.00000
  H7 H 0.16669 0.78640 0.21360 1.00000
  H8 H 0.65233 0.94357 0.05643 1.00000
  H9 H 0.18291 0.11507 0.58049 1.00000
  H10 H 0.68291 0.58049 0.11507 1.00000
  H11 H 0.20295 0.35609 0.32964 1.00000
  H12 H 0.70295 0.32964 0.35609 1.00000
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