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Mg2NiSn2Ru

Alexandria ALEX

Alex-ID: agm049537201 · Space group: Ibam (#72)

Basic Information

Formula
Mg2NiSn2Ru
Alex-ID
agm049537201
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
235.08
ų
Cell a
7.6246
Å
Cell b
7.6246
Å
Cell c
7.6246
Å
α angle
133.57
°
β angle
131.77
°
γ angle
69.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NiSn2Ru
Mg
4.00 · 33.3%
Ni
2.00 · 16.7%
Sn
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.2399
eV/atom
Corrected total energy
-55.3885
eV
Raw total energy
-55.3885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
5.3571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_333_spg72

Decomposition

MgNiSn MgSnRu

Computed at

2024-11-07 22:15:40.562269

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: agm049537201).

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 agm049537201
data_agm049537201
_cell_length_a     7.62464
_cell_length_b     7.62464
_cell_length_c     7.62464
_cell_angle_alpha  133.57024
_cell_angle_beta   131.76697
_cell_angle_gamma  69.18535
_cell_volume       235.07918
_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 0.13856 0.38788 0.24932 1.00000
  Mg2 Mg 0.86144 0.61212 0.75068 1.00000
  Mg3 Mg 0.36144 0.11076 0.74932 1.00000
  Mg4 Mg 0.63856 0.88924 0.25068 1.00000
  Ni1 Ni 0.25000 0.00000 0.25000 1.00000
  Ni2 Ni 0.75000 0.00000 0.75000 1.00000
  Sn1 Sn 0.12471 0.87765 0.75294 1.00000
  Sn2 Sn 0.62471 0.37178 0.74706 1.00000
  Sn3 Sn 0.37529 0.62822 0.25294 1.00000
  Sn4 Sn 0.87529 0.12235 0.24706 1.00000
  Ru1 Ru 0.25000 0.50000 0.75000 1.00000
  Ru2 Ru 0.75000 0.50000 0.25000 1.00000
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