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HEAS Data Platform · Materials Science Database

SrMg6Ni

Alexandria ALEX

Alex-ID: agm005491340 · Space group: Amm2 (#38)

Basic Information

Formula
SrMg6Ni
Alex-ID
agm005491340
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
198.04
ų
Cell a
7.6787
Å
Cell b
7.6787
Å
Cell c
4.5127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg6Ni
Sr
1.00 · 12.5%
Mg
6.00 · 75.0%
Ni
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
0.0652
eV/atom
Corrected total energy
-16.5197
eV
Raw total energy
-16.5197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
4.3608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_121_spg38

Decomposition

Sr6Mg23 Sr2Mg17 Mg2Ni

Computed at

2023-03-19 01:28:06.873910

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: agm005491340).

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 agm005491340
data_agm005491340
_cell_length_a     7.67875
_cell_length_b     7.67875
_cell_length_c     4.51267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.90098
_cell_volume       198.04424
_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 0.28292 0.71708 0.50000 1.00000
  Mg1 Mg 0.69324 0.79617 0.00000 1.00000
  Mg2 Mg 0.20383 0.30676 0.00000 1.00000
  Mg3 Mg 0.69439 0.30561 0.00000 1.00000
  Mg4 Mg 0.83486 0.68082 0.50000 1.00000
  Mg5 Mg 0.31918 0.16514 0.50000 1.00000
  Mg6 Mg 0.86701 0.13299 0.50000 1.00000
  Ni1 Ni 0.10457 0.89543 0.00000 1.00000
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