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Sr2Cu2I

Alexandria ALEX

Alex-ID: agm042298071 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Sr2Cu2I
Alex-ID
agm042298071
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
298.60
ų
Cell a
4.3577
Å
Cell b
4.3577
Å
Cell c
18.1568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Cu2I
Sr
4.00 · 40.0%
Cu
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5803
eV/atom
Corrected total energy
-32.3007
eV
Raw total energy
-32.3007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2297_spg63

Decomposition

Sr2Cu2I

Computed at

2024-12-21 05:51:13

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: agm042298071).

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 agm042298071
data_agm042298071
_cell_length_a     4.35770
_cell_length_b     4.35770
_cell_length_c     18.15678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       298.59668
_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 0.00000 0.60950 1.00000
  Sr2 Sr 0.00000 0.00000 0.10950 1.00000
  Sr3 Sr 0.00000 0.00000 0.39050 1.00000
  Sr4 Sr 0.00000 0.00000 0.89050 1.00000
  Cu1 Cu 0.33333 0.66667 0.50077 1.00000
  Cu2 Cu 0.66667 0.33333 0.00077 1.00000
  Cu3 Cu 0.66667 0.33333 0.49923 1.00000
  Cu4 Cu 0.33333 0.66667 0.99923 1.00000
  I1 I 0.66667 0.33333 0.75000 1.00000
  I2 I 0.33333 0.66667 0.25000 1.00000
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