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MgNi3

Alexandria ALEX

Alex-ID: agm005491273 · Space group: Pm-3n (#223)

Basic Information

Formula
MgNi3
Alex-ID
agm005491273
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
100.15
ų
Cell a
4.6439
Å
Cell b
4.6439
Å
Cell c
4.6439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.2508
eV/atom
Formation energy
0.0872
eV/atom
Corrected total energy
-37.1952
eV
Raw total energy
-37.1952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
14.4808
Total magnetisation
2.4148
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

MgNi2 Ni

Computed at

2023-03-19 01:46:13.270007

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: agm005491273).

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 agm005491273
data_agm005491273
_cell_length_a     4.64394
_cell_length_b     4.64394
_cell_length_c     4.64394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       100.15222
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.75000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.75000 0.50000 1.00000
  Ni4 Ni 0.00000 0.25000 0.50000 1.00000
  Ni5 Ni 0.50000 0.00000 0.25000 1.00000
  Ni6 Ni 0.50000 0.00000 0.75000 1.00000
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