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Mg2ZnNi6Sn

Alexandria ALEX

Alex-ID: agm013340693 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg2ZnNi6Sn
Alex-ID
agm013340693
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.63
ų
Cell a
5.9856
Å
Cell b
5.9856
Å
Cell c
6.6882
Å
α angle
56.65
°
β angle
56.65
°
γ angle
48.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnNi6Sn
Mg
2.00 · 20.0%
Zn
1.00 · 10.0%
Ni
6.00 · 60.0%
Sn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
-0.0688
eV/atom
Corrected total energy
-43.8611
eV
Raw total energy
-43.8611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
9.7457
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2D6_458_spg2

Decomposition

MgNi2 Ni3Sn2 MgNi2Sn ZnNi

Computed at

2024-07-10 09:17:20.676466

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: agm013340693).

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 agm013340693
data_agm013340693
_cell_length_a     5.98563
_cell_length_b     5.98563
_cell_length_c     6.68822
_cell_angle_alpha  56.64553
_cell_angle_beta   56.64553
_cell_angle_gamma  48.74857
_cell_volume       143.63253
_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 0.49624 0.49624 0.23782 1.00000
  Mg2 Mg 0.50376 0.50376 0.76218 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.21156 0.21156 0.03472 1.00000
  Ni2 Ni 0.49169 0.00059 0.68930 1.00000
  Ni3 Ni 0.00059 0.49169 0.68930 1.00000
  Ni4 Ni 0.99941 0.50831 0.31070 1.00000
  Ni5 Ni 0.50831 0.99941 0.31070 1.00000
  Ni6 Ni 0.78844 0.78844 0.96528 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
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