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MgCoNi

Alexandria ALEX

Alex-ID: agm005691469 · Space group: Imma (#74)

Basic Information

Formula
MgCoNi
Alex-ID
agm005691469
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
79.87
ų
Cell a
4.8551
Å
Cell b
4.8551
Å
Cell c
4.8551
Å
α angle
88.65
°
β angle
122.17
°
γ angle
119.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCoNi
Mg
2.00 · 33.3%
Co
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.0894
eV/atom
Corrected total energy
-29.5409
eV
Raw total energy
-29.5409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.8514
Total magnetisation
3.4843
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Mg2Ni Co MgNi2

Computed at

2023-06-17 19:18:35.429009

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: agm005691469).

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 agm005691469
data_agm005691469
_cell_length_a     4.85508
_cell_length_b     4.85508
_cell_length_c     4.85508
_cell_angle_alpha  88.65303
_cell_angle_beta   122.16604
_cell_angle_gamma  119.41503
_cell_volume       79.87297
_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 0.25000 0.12632 0.87632 1.00000
  Mg2 Mg 0.75000 0.87368 0.12368 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
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