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Mg2ZnNi3

Alexandria ALEX

Alex-ID: agm005683376 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg2ZnNi3
Alex-ID
agm005683376
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
83.54
ų
Cell a
4.9780
Å
Cell b
4.9780
Å
Cell c
4.8395
Å
α angle
89.96
°
β angle
120.88
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnNi3
Mg
2.00 · 33.3%
Zn
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.2462
eV/atom
Corrected total energy
-23.2960
eV
Raw total energy
-23.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
4.3137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Mg2ZnNi3

Computed at

2023-08-22 13:16:05.190757

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: agm005683376).

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 agm005683376
data_agm005683376
_cell_length_a     4.97795
_cell_length_b     4.97795
_cell_length_c     4.83949
_cell_angle_alpha  89.96381
_cell_angle_beta   120.87575
_cell_angle_gamma  120.11319
_cell_volume       83.53897
_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 0.75333 0.37665 0.12998 1.00000
  Mg2 Mg 0.24667 0.62335 0.87002 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
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