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Sr2Cu2I

Alexandria ALEX

Alex-ID: agm002014377 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Cu2I
Alex-ID
agm002014377
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.25
ų
Cell a
4.3721
Å
Cell b
10.3452
Å
Cell c
9.3746
Å
α angle
24.98
°
β angle
76.50
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cu2I
I
1.00 · 20.0%
Sr
2.00 · 40.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.5782
eV/atom
Corrected total energy
-16.1400
eV
Raw total energy
-16.1400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_388_spg12

Decomposition

Sr2Cu2I

Computed at

2021-09-16 17:25:48

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: agm002014377).

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 agm002014377
data_agm002014377
_cell_length_a     4.37213
_cell_length_b     10.34518
_cell_length_c     9.37462
_cell_angle_alpha  24.97587
_cell_angle_beta   76.50220
_cell_angle_gamma  89.98661
_cell_volume       149.25407
_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
  I1 I 0.27771 0.86778 0.19301 1.00000
  Sr1 Sr 0.42397 0.44123 0.90076 1.00000
  Sr2 Sr 0.13174 0.29441 0.48514 1.00000
  Cu1 Cu 0.94338 0.70082 0.86213 1.00000
  Cu2 Cu 0.61234 0.03492 0.52383 1.00000
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