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Sr3In3IrAu2

Alexandria ALEX

Alex-ID: agm038496325 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sr3In3IrAu2
Alex-ID
agm038496325
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
236.05
ų
Cell a
7.9598
Å
Cell b
7.9598
Å
Cell c
4.3020
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3In3IrAu2
Sr
3.00 · 33.3%
In
3.00 · 33.3%
Ir
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5720
eV/atom
Corrected total energy
-33.9414
eV
Raw total energy
-33.9414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Sr3In3IrAu2

Computed at

2024-10-26 04:20:23.705630

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: agm038496325).

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 agm038496325
data_agm038496325
_cell_length_a     7.95981
_cell_length_b     7.95981
_cell_length_c     4.30199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.05081
_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 0.40588 0.00000 0.50000 1.00000
  Sr2 Sr 0.59412 0.59412 0.50000 1.00000
  Sr3 Sr 0.00000 0.40588 0.50000 1.00000
  In1 In 0.00000 0.76595 0.00000 1.00000
  In2 In 0.23405 0.23405 0.00000 1.00000
  In3 In 0.76595 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.66667 0.33333 0.00000 1.00000
  Au2 Au 0.33333 0.66667 0.00000 1.00000
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