Navigation

HEAS Data Platform · Materials Science Database

MgNi2

Alexandria ALEX

Alex-ID: agm005483820 · Space group: Cmcm (#63)

Basic Information

Formula
MgNi2
Alex-ID
agm005483820
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
76.89
ų
Cell a
6.7811
Å
Cell b
6.7811
Å
Cell c
4.2706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNi2
Mg
2.00 · 33.3%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
-0.0352
eV/atom
Corrected total energy
-26.5360
eV
Raw total energy
-26.5359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.3053
Total magnetisation
0.6172
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

MgNi2

Computed at

2023-03-21 12:40:11.043654

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: agm005483820).

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 agm005483820
data_agm005483820
_cell_length_a     6.78110
_cell_length_b     6.78110
_cell_length_c     4.27056
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.94856
_cell_volume       76.89181
_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 0.60447 0.39553 0.75000 1.00000
  Mg2 Mg 0.39553 0.60447 0.25000 1.00000
  Ni1 Ni 0.93542 0.06458 0.75000 1.00000
  Ni2 Ni 0.27441 0.72559 0.75000 1.00000
  Ni3 Ni 0.72559 0.27441 0.25000 1.00000
  Ni4 Ni 0.06458 0.93542 0.25000 1.00000
Get direct link