Navigation

HEAS Data Platform · Materials Science Database

MgNiH

Alexandria ALEX

Alex-ID: agm007357445 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MgNiH
Alex-ID
agm007357445
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
66.25
ų
Cell a
2.8005
Å
Cell b
4.4198
Å
Cell c
5.4774
Å
α angle
77.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNiH
Mg
2.00 · 33.3%
Ni
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.1392
eV/atom
Corrected total energy
-22.0717
eV
Raw total energy
-22.0717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Mg2NiH4 Mg2Ni MgNi2

Computed at

2024-05-14 01:56:53.096719

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: agm007357445).

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 agm007357445
data_agm007357445
_cell_length_a     2.80054
_cell_length_b     4.41980
_cell_length_c     5.47740
_cell_angle_alpha  77.71798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       66.24664
_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 0.75000 0.80448 0.82691 1.00000
  Mg2 Mg 0.25000 0.19552 0.17309 1.00000
  Ni1 Ni 0.75000 0.65470 0.32366 1.00000
  Ni2 Ni 0.25000 0.34530 0.67634 1.00000
  H1 H 0.75000 0.27947 0.52379 1.00000
  H2 H 0.25000 0.72053 0.47621 1.00000
Get direct link