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Sr8Zn2Ga

Alexandria ALEX

Alex-ID: agm006020439 · Space group: Cm (#8)

Basic Information

Formula
Sr8Zn2Ga
Alex-ID
agm006020439
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
470.69
ų
Cell a
6.9015
Å
Cell b
8.8625
Å
Cell c
8.8625
Å
α angle
112.62
°
β angle
100.85
°
γ angle
100.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Zn2Ga
Sr
8.00 · 72.7%
Zn
2.00 · 18.2%
Ga
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.0696
eV/atom
Corrected total energy
-19.8670
eV
Raw total energy
-19.8670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4064
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Sr2Zn Sr4ZnGa Sr

Computed at

2023-10-01 23:01:50

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: agm006020439).

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 agm006020439
data_agm006020439
_cell_length_a     6.90151
_cell_length_b     8.86248
_cell_length_c     8.86247
_cell_angle_alpha  112.61561
_cell_angle_beta   100.85123
_cell_angle_gamma  100.85123
_cell_volume       470.68983
_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 0.57608 0.34194 0.08188 1.00000
  Sr2 Sr 0.57608 0.08188 0.34194 1.00000
  Sr3 Sr 0.17602 0.35737 0.35737 1.00000
  Sr4 Sr 0.98320 0.20622 0.79090 1.00000
  Sr5 Sr 0.98320 0.79090 0.20622 1.00000
  Sr6 Sr 0.80247 0.64852 0.64852 1.00000
  Sr7 Sr 0.37217 0.92560 0.66404 1.00000
  Sr8 Sr 0.37217 0.66404 0.92560 1.00000
  Zn1 Zn 0.49017 0.69661 0.32040 1.00000
  Zn2 Zn 0.49017 0.32040 0.69661 1.00000
  Ga1 Ga 0.17796 0.00047 0.00047 1.00000
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