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MgNi5Sn

Alexandria ALEX

Alex-ID: agm005802495 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgNi5Sn
Alex-ID
agm005802495
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
101.15
ų
Cell a
3.6423
Å
Cell b
3.6423
Å
Cell c
7.6247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNi5Sn
Mg
1.00 · 14.3%
Ni
5.00 · 71.4%
Sn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2815
eV/atom
Formation energy
0.0840
eV/atom
Corrected total energy
-33.9286
eV
Raw total energy
-33.9286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.0154
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

Ni3Sn MgNi2

Computed at

2023-07-14 12:31:20.014499

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: agm005802495).

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 agm005802495
data_agm005802495
_cell_length_a     3.64226
_cell_length_b     3.64226
_cell_length_c     7.62466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.14913
_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 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.74479 1.00000
  Ni2 Ni 0.00000 0.50000 0.25521 1.00000
  Ni3 Ni 0.50000 0.00000 0.74479 1.00000
  Ni4 Ni 0.50000 0.00000 0.25521 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
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