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SrMg2Ni

Alexandria ALEX

Alex-ID: agm002159754 · Space group: Cmcm (#63)

Basic Information

Formula
SrMg2Ni
Alex-ID
agm002159754
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
194.21
ų
Cell a
4.2777
Å
Cell b
6.0091
Å
Cell c
8.0879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg2Ni
Sr
2.00 · 25.0%
Mg
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.1105
eV/atom
Corrected total energy
-22.2090
eV
Raw total energy
-22.2090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
5.4129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

SrMg2 MgNi2 Sr

Computed at

2018-05-29 19:33:56

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: agm002159754).

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 agm002159754
data_agm002159754
_cell_length_a     4.27766
_cell_length_b     6.00912
_cell_length_c     8.08789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.90608
_cell_volume       194.21188
_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 0.55225 0.10373 0.25000 1.00000
  Sr2 Sr 0.44775 0.89627 0.75000 1.00000
  Mg1 Mg 0.16663 0.33384 0.56138 1.00000
  Mg2 Mg 0.83337 0.66616 0.43862 1.00000
  Mg3 Mg 0.16663 0.33384 0.93862 1.00000
  Mg4 Mg 0.83337 0.66616 0.06138 1.00000
  Ni1 Ni 0.73115 0.46206 0.75000 1.00000
  Ni2 Ni 0.26885 0.53794 0.25000 1.00000
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