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Sr2Mg(Ga4Ni)3

Alexandria ALEX

Alex-ID: agm004501686 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Mg(Ga4Ni)3
Alex-ID
agm004501686
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
421.10
ų
Cell a
8.0172
Å
Cell b
8.0172
Å
Cell c
8.0172
Å
α angle
67.28
°
β angle
67.28
°
γ angle
67.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg(Ga4Ni)3
Sr
2.00 · 11.1%
Mg
1.00 · 5.6%
Ga
12.00 · 66.7%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.3422
eV/atom
Formation energy
-0.0641
eV/atom
Corrected total energy
-59.8317
eV
Raw total energy
-59.8317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Mg2Ga3Ni2 SrGa3 Ga3Ni2 SrGa4

Computed at

2022-06-20 11:01:22.719346

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: agm004501686).

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 agm004501686
data_agm004501686
_cell_length_a     8.01719
_cell_length_b     8.01719
_cell_length_c     8.01719
_cell_angle_alpha  67.28322
_cell_angle_beta   67.28322
_cell_angle_gamma  67.28322
_cell_volume       421.10051
_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
  Sr1 Sr 0.59978 0.59978 0.59978 1.00000
  Sr2 Sr 0.40022 0.40022 0.40022 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.27301 0.27301 0.91420 1.00000
  Ga2 Ga 0.86792 0.86792 0.38080 1.00000
  Ga3 Ga 0.38080 0.86792 0.86792 1.00000
  Ga4 Ga 0.91420 0.27301 0.27301 1.00000
  Ga5 Ga 0.86792 0.38080 0.86792 1.00000
  Ga6 Ga 0.27301 0.91420 0.27301 1.00000
  Ga7 Ga 0.72699 0.72699 0.08580 1.00000
  Ga8 Ga 0.13208 0.13208 0.61920 1.00000
  Ga9 Ga 0.61920 0.13208 0.13208 1.00000
  Ga10 Ga 0.08580 0.72699 0.72699 1.00000
  Ga11 Ga 0.13208 0.61920 0.13208 1.00000
  Ga12 Ga 0.72699 0.08580 0.72699 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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