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MgNi3

Alexandria ALEX

Alex-ID: agm005491279 · Space group: Cmcm (#63)

Basic Information

Formula
MgNi3
Alex-ID
agm005491279
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
105.83
ų
Cell a
4.9699
Å
Cell b
4.9699
Å
Cell c
4.2944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNi3
Mg
2.00 · 25.0%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3578
eV/atom
Formation energy
0.1941
eV/atom
Corrected total energy
-36.3398
eV
Raw total energy
-36.3398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
11.5819
Total magnetisation
1.8058
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

MgNi2 Ni

Computed at

2023-03-19 01:53:03.736398

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: agm005491279).

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 agm005491279
data_agm005491279
_cell_length_a     4.96989
_cell_length_b     4.96989
_cell_length_c     4.29439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.89225
_cell_volume       105.82599
_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 0.40698 0.59302 0.25000 1.00000
  Mg2 Mg 0.59302 0.40698 0.75000 1.00000
  Ni1 Ni 0.92748 0.07252 0.75000 1.00000
  Ni2 Ni 0.07252 0.92748 0.25000 1.00000
  Ni3 Ni 0.07180 0.59073 0.75000 1.00000
  Ni4 Ni 0.92820 0.40927 0.25000 1.00000
  Ni5 Ni 0.40927 0.92820 0.75000 1.00000
  Ni6 Ni 0.59073 0.07180 0.25000 1.00000
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