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Sr2Mg3Zn12Ag

Alexandria ALEX

Alex-ID: agm004501434 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Mg3Zn12Ag
Alex-ID
agm004501434
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
450.91
ų
Cell a
8.5981
Å
Cell b
8.5981
Å
Cell c
8.5981
Å
α angle
60.14
°
β angle
60.14
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg3Zn12Ag
Sr
2.00 · 11.1%
Mg
3.00 · 16.7%
Zn
12.00 · 66.7%
Ag
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3425
eV/atom
Formation energy
0.1413
eV/atom
Corrected total energy
-23.8102
eV
Raw total energy
-23.8102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

SrZn11 SrMgZn4 Mg4Zn7 MgAg

Computed at

2022-06-20 10:18:42.574263

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: agm004501434).

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 agm004501434
data_agm004501434
_cell_length_a     8.59811
_cell_length_b     8.59811
_cell_length_c     8.59811
_cell_angle_alpha  60.14220
_cell_angle_beta   60.14220
_cell_angle_gamma  60.14220
_cell_volume       450.91107
_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 0.59284 0.59284 0.59284 1.00000
  Sr2 Sr 0.40716 0.40716 0.40716 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.35703 0.35703 0.03655 1.00000
  Zn2 Zn 0.86241 0.86241 0.35482 1.00000
  Zn3 Zn 0.35482 0.86241 0.86241 1.00000
  Zn4 Zn 0.03655 0.35703 0.35703 1.00000
  Zn5 Zn 0.86241 0.35482 0.86241 1.00000
  Zn6 Zn 0.35703 0.03655 0.35703 1.00000
  Zn7 Zn 0.64297 0.64297 0.96345 1.00000
  Zn8 Zn 0.13759 0.13759 0.64518 1.00000
  Zn9 Zn 0.64518 0.13759 0.13759 1.00000
  Zn10 Zn 0.96345 0.64297 0.64297 1.00000
  Zn11 Zn 0.13759 0.64518 0.13759 1.00000
  Zn12 Zn 0.64297 0.96345 0.64297 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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