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CuIr2I7

Alexandria ALEX

Alex-ID: agm003154682 · Space group: P1 (#1)

Basic Information

Formula
CuIr2I7
Alex-ID
agm003154682
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
357.52
ų
Cell a
9.3249
Å
Cell b
6.9486
Å
Cell c
7.4421
Å
α angle
62.84
°
β angle
122.11
°
γ angle
112.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuIr2I7
I
7.00 · 70.0%
Ir
2.00 · 20.0%
Cu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.0521
eV/atom
Corrected total energy
-33.2535
eV
Raw total energy
-33.2535
eV

Electronic Structure

Indirect band gap
0.8617
eV
Direct band gap
0.9796
eV
DOS at Fermi level
-0.0549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1123_spg1

Decomposition

IrI3 Ir Cu3I4

Computed at

2021-09-26 10:42:19.125642

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: agm003154682).

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 agm003154682
data_agm003154682
_cell_length_a     9.32492
_cell_length_b     6.94861
_cell_length_c     7.44208
_cell_angle_alpha  62.83867
_cell_angle_beta   122.10928
_cell_angle_gamma  112.19705
_cell_volume       357.51675
_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 0.00381 0.87585 0.53883 1.00000
  I2 I 0.22479 0.45742 0.73253 1.00000
  I3 I 0.36184 0.01642 0.33799 1.00000
  I4 I 0.14114 0.49908 0.16642 1.00000
  I5 I 0.87284 0.99278 0.91238 1.00000
  I6 I 0.78578 0.42585 0.33866 1.00000
  I7 I 0.64590 0.42898 0.74575 1.00000
  Ir1 Ir 0.94448 0.44453 0.76072 1.00000
  Ir2 Ir 0.06677 0.72513 0.31389 1.00000
  Cu1 Cu 0.60428 0.81059 0.62517 1.00000
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