Navigation

HEAS Data Platform · Materials Science Database

Sr2Zn3Ir

Alexandria ALEX

Alex-ID: agm005697275 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Zn3Ir
Alex-ID
agm005697275
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
295.74
ų
Cell a
6.2586
Å
Cell b
6.2586
Å
Cell c
8.7247
Å
α angle
110.45
°
β angle
110.45
°
γ angle
91.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn3Ir
Sr
4.00 · 33.3%
Zn
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.2403
eV/atom
Corrected total energy
-35.0329
eV
Raw total energy
-35.0329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
7.4185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

SrZn3Ir Sr3Zn2Ir SrZn2

Computed at

2023-08-25 11:30:55.428313

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: agm005697275).

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 agm005697275
data_agm005697275
_cell_length_a     6.25857
_cell_length_b     6.25857
_cell_length_c     8.72472
_cell_angle_alpha  110.44662
_cell_angle_beta   110.44662
_cell_angle_gamma  91.49125
_cell_volume       295.74248
_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 0.25000 0.75000 0.50000 1.00000
  Sr2 Sr 0.74153 0.74153 0.00000 1.00000
  Sr3 Sr 0.75000 0.25000 0.50000 1.00000
  Sr4 Sr 0.25847 0.25847 1.00000 1.00000
  Zn1 Zn 0.66251 0.16626 0.82877 1.00000
  Zn2 Zn 0.83374 0.33749 0.17123 1.00000
  Zn3 Zn 0.33749 0.83374 0.17123 1.00000
  Zn4 Zn 0.16626 0.66251 0.82877 1.00000
  Zn5 Zn 0.82672 0.82672 0.65344 1.00000
  Zn6 Zn 0.17328 0.17328 0.34656 1.00000
  Ir1 Ir 0.33930 0.33930 0.67861 1.00000
  Ir2 Ir 0.66070 0.66070 0.32139 1.00000
Get direct link