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Na3Mg3Ni2

Alexandria ALEX

Alex-ID: agm009082610 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Na3Mg3Ni2
Alex-ID
agm009082610
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
163.52
ų
Cell a
9.1012
Å
Cell b
9.1012
Å
Cell c
9.1012
Å
α angle
29.67
°
β angle
29.67
°
γ angle
29.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Mg3Ni2
Na
3.00 · 37.5%
Mg
3.00 · 37.5%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3089
eV/atom
Formation energy
0.1937
eV/atom
Corrected total energy
-18.7594
eV
Raw total energy
-18.7594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_21_spg160

Decomposition

Mg2Ni Na MgNi2

Computed at

2024-06-24 11:29:39.722064

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: agm009082610).

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 agm009082610
data_agm009082610
_cell_length_a     9.10116
_cell_length_b     9.10116
_cell_length_c     9.10116
_cell_angle_alpha  29.66762
_cell_angle_beta   29.66762
_cell_angle_gamma  29.66762
_cell_volume       163.51529
_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
  Na1 Na 0.75090 0.75090 0.75090 1.00000
  Na2 Na 0.25514 0.25514 0.25514 1.00000
  Na3 Na 0.37069 0.37069 0.37069 1.00000
  Mg1 Mg 0.87292 0.87292 0.87292 1.00000
  Mg2 Mg 0.14375 0.14375 0.14375 1.00000
  Mg3 Mg 0.62223 0.62223 0.62223 1.00000
  Ni1 Ni 0.97657 0.97657 0.97657 1.00000
  Ni2 Ni 0.50780 0.50780 0.50780 1.00000
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