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SrMgNi

Alexandria ALEX

Alex-ID: agm005672670 · Space group: Immm (#71)

Basic Information

Formula
SrMgNi
Alex-ID
agm005672670
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.31
ų
Cell a
4.1440
Å
Cell b
6.2902
Å
Cell c
6.9194
Å
α angle
117.04
°
β angle
107.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgNi
Sr
2.00 · 33.3%
Mg
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.0599
eV/atom
Corrected total energy
-18.4956
eV
Raw total energy
-18.4956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
2.6018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7802_spg2

Decomposition

SrMg2 MgNi2 Sr

Computed at

2023-06-17 19:45:30.811935

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: agm005672670).

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 agm005672670
data_agm005672670
_cell_length_a     4.14405
_cell_length_b     6.29021
_cell_length_c     6.91939
_cell_angle_alpha  117.03502
_cell_angle_beta   107.42469
_cell_angle_gamma  90.00000
_cell_volume       151.30722
_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 0.70304 0.70304 0.40608 1.00000
  Sr2 Sr 0.29696 0.29696 0.59392 1.00000
  Mg1 Mg 0.00000 0.77579 0.00000 1.00000
  Mg2 Mg 1.00000 0.22421 1.00000 1.00000
  Ni1 Ni 0.59809 0.09809 0.19618 1.00000
  Ni2 Ni 0.40191 0.90191 0.80382 1.00000
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