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Sr8CuIr2

Alexandria ALEX

Alex-ID: agm005998858 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr8CuIr2
Alex-ID
agm005998858
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
487.13
ų
Cell a
6.2759
Å
Cell b
9.4698
Å
Cell c
9.4675
Å
α angle
120.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8CuIr2
Sr
8.00 · 72.7%
Ir
2.00 · 18.2%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2756
eV/atom
Formation energy
0.1055
eV/atom
Corrected total energy
-34.2371
eV
Raw total energy
-34.2371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

SrCu Sr2CuIr2 Sr4Ir

Computed at

2023-10-13 06:02:48.379210

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: agm005998858).

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 agm005998858
data_agm005998858
_cell_length_a     6.27595
_cell_length_b     9.46978
_cell_length_c     9.46752
_cell_angle_alpha  120.03266
_cell_angle_beta   89.99552
_cell_angle_gamma  90.00311
_cell_volume       487.12765
_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 0.25359 0.66668 0.33319 1.00000
  Sr2 Sr 0.74641 0.33332 0.66678 1.00000
  Sr3 Sr 0.75220 0.83587 0.16213 1.00000
  Sr4 Sr 0.24784 0.16219 0.32632 1.00000
  Sr5 Sr 0.24783 0.67370 0.83572 1.00000
  Sr6 Sr 0.24779 0.16414 0.83785 1.00000
  Sr7 Sr 0.75217 0.83780 0.67366 1.00000
  Sr8 Sr 0.75217 0.32630 0.16428 1.00000
  Ir1 Ir 0.24232 0.33332 0.66678 1.00000
  Ir2 Ir 0.75768 0.66668 0.33320 1.00000
  Cu1 Cu 0.00000 0.00000 0.99999 1.00000
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