Navigation

HEAS Data Platform · Materials Science Database

Sr3Zn3In2

Alexandria ALEX

Alex-ID: agm005576216 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3Zn3In2
Alex-ID
agm005576216
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
455.33
ų
Cell a
4.7567
Å
Cell b
6.4614
Å
Cell c
15.9333
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Zn3In2
Sr
6.00 · 37.5%
Zn
6.00 · 37.5%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.2990
eV/atom
Corrected total energy
-33.6689
eV
Raw total energy
-33.6689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
11.5187
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_161_spg63

Decomposition

SrZnIn SrZn2 SrIn

Computed at

2023-06-06 14:22:57.747518

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: agm005576216).

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 agm005576216
data_agm005576216
_cell_length_a     4.75666
_cell_length_b     6.46139
_cell_length_c     15.93333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.59747
_cell_volume       455.32509
_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 0.91753 0.83505 0.39023 1.00000
  Sr2 Sr 0.08247 0.16495 0.89023 1.00000
  Sr3 Sr 0.91753 0.83505 0.10977 1.00000
  Sr4 Sr 0.08247 0.16495 0.60977 1.00000
  Sr5 Sr 0.63039 0.26077 0.25000 1.00000
  Sr6 Sr 0.36961 0.73923 0.75000 1.00000
  Zn1 Zn 0.60427 0.20853 0.46545 1.00000
  Zn2 Zn 0.39573 0.79147 0.96545 1.00000
  Zn3 Zn 0.60427 0.20853 0.03455 1.00000
  Zn4 Zn 0.39573 0.79147 0.53455 1.00000
  Zn5 Zn 0.33898 0.67796 0.25000 1.00000
  Zn6 Zn 0.66102 0.32204 0.75000 1.00000
  In1 In 0.79107 0.58215 0.91064 1.00000
  In2 In 0.20893 0.41785 0.41064 1.00000
  In3 In 0.79107 0.58215 0.58936 1.00000
  In4 In 0.20893 0.41785 0.08936 1.00000
Get direct link