Navigation

HEAS Data Platform · Materials Science Database

Sr3(ZnGa)2

Alexandria ALEX

Alex-ID: agm011761861 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(ZnGa)2
Alex-ID
agm011761861
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.45
ų
Cell a
6.3449
Å
Cell b
6.3449
Å
Cell c
7.9320
Å
α angle
70.11
°
β angle
109.89
°
γ angle
136.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(ZnGa)2
Sr
3.00 · 42.9%
Zn
2.00 · 28.6%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.3079
eV/atom
Corrected total energy
-15.8386
eV
Raw total energy
-15.8386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
5.5824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

SrZnGa Sr8Ga7 SrZn2

Computed at

2025-04-19 22:13:41

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: agm011761861).

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 agm011761861
data_agm011761861
_cell_length_a     6.34488
_cell_length_b     6.34488
_cell_length_c     7.93203
_cell_angle_alpha  70.11015
_cell_angle_beta   109.88985
_cell_angle_gamma  136.79445
_cell_volume       203.45368
_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 0.31976 0.68024 0.86547 1.00000
  Sr2 Sr 0.68024 0.31976 0.13453 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.80652 0.19348 0.56967 1.00000
  Zn2 Zn 0.19348 0.80652 0.43033 1.00000
  Ga1 Ga 0.98018 0.01982 0.16089 1.00000
  Ga2 Ga 0.01982 0.98018 0.83911 1.00000
Get direct link