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Sr3(InIr)4

Alexandria ALEX

Alex-ID: agm002189359 · Space group: I-43m (#217)

Basic Information

Formula
Sr3(InIr)4
Alex-ID
agm002189359
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
277.48
ų
Cell a
7.1168
Å
Cell b
7.1168
Å
Cell c
7.1168
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(InIr)4
Sr
3.00 · 27.3%
Ir
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.3218
eV/atom
Corrected total energy
-55.1304
eV
Raw total energy
-55.1304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

SrIr2 SrIn2Ir

Computed at

2018-06-18 01:25:00

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: agm002189359).

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 agm002189359
data_agm002189359
_cell_length_a     7.11683
_cell_length_b     7.11683
_cell_length_c     7.11683
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       277.48439
_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 0.00000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.76575 0.00000 1.00000
  Ir2 Ir 0.23425 0.23425 0.23425 1.00000
  Ir3 Ir 0.76575 0.00000 0.00000 1.00000
  Ir4 Ir 1.00000 1.00000 0.76575 1.00000
  In1 In 0.00000 0.00000 0.40005 1.00000
  In2 In 0.59995 0.59995 0.59995 1.00000
  In3 In 1.00000 0.40005 1.00000 1.00000
  In4 In 0.40005 0.00000 0.00000 1.00000
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