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Sr6MgZn2

Alexandria ALEX

Alex-ID: agm005702898 · Space group: Immm (#71)

Basic Information

Formula
Sr6MgZn2
Alex-ID
agm005702898
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
729.12
ų
Cell a
9.8324
Å
Cell b
9.8324
Å
Cell c
9.8324
Å
α angle
106.00
°
β angle
109.62
°
γ angle
112.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6MgZn2
Sr
12.00 · 66.7%
Mg
2.00 · 11.1%
Zn
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.0835
eV/atom
Corrected total energy
-30.0786
eV
Raw total energy
-30.0786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
23.5207
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

Sr2Zn SrMg2 Sr

Computed at

2023-07-08 17:53:52.004157

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: agm005702898).

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 agm005702898
data_agm005702898
_cell_length_a     9.83240
_cell_length_b     9.83240
_cell_length_c     9.83240
_cell_angle_alpha  106.00095
_cell_angle_beta   109.62053
_cell_angle_gamma  112.86477
_cell_volume       729.11854
_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 0.53783 0.71977 0.81806 1.00000
  Sr2 Sr 0.46217 0.28023 0.18194 1.00000
  Sr3 Sr 0.09829 0.28023 0.81806 1.00000
  Sr4 Sr 0.90171 0.71977 0.18194 1.00000
  Sr5 Sr 0.80590 0.75409 0.55999 1.00000
  Sr6 Sr 0.19410 0.24591 0.44001 1.00000
  Sr7 Sr 0.19410 0.75409 0.94819 1.00000
  Sr8 Sr 0.80590 0.24591 0.05181 1.00000
  Sr9 Sr 0.68942 0.35956 0.67014 1.00000
  Sr10 Sr 0.31058 0.64044 0.32986 1.00000
  Sr11 Sr 0.31058 0.98072 0.67014 1.00000
  Sr12 Sr 0.68942 0.01928 0.32986 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.38935 0.88935 1.00000
  Zn2 Zn 0.50000 0.61065 0.11065 1.00000
  Zn3 Zn 0.66748 1.00000 0.66748 1.00000
  Zn4 Zn 0.33252 0.00000 0.33252 1.00000
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