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Ca(CuI2)2

Alexandria ALEX

Alex-ID: agm002014357 · Space group: P-1 (#2)

Basic Information

Formula
Ca(CuI2)2
Alex-ID
agm002014357
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.42
ų
Cell a
8.2669
Å
Cell b
8.1252
Å
Cell c
4.3121
Å
α angle
91.05
°
β angle
77.63
°
γ angle
66.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CuI2)2
I
4.00 · 57.1%
Ca
1.00 · 14.3%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.7554
eV/atom
Corrected total energy
-21.8099
eV
Raw total energy
-21.8099
eV

Electronic Structure

Indirect band gap
2.2385
eV
Direct band gap
2.2385
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_619_spg1

Decomposition

Cu3I4 Cu CaI2

Computed at

2021-09-16 16:46:32

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: agm002014357).

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 agm002014357
data_agm002014357
_cell_length_a     8.26691
_cell_length_b     8.12519
_cell_length_c     4.31212
_cell_angle_alpha  91.04934
_cell_angle_beta   77.62979
_cell_angle_gamma  66.36136
_cell_volume       257.41848
_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 0.71156 0.11017 0.06825 1.00000
  I2 I 0.21293 0.59055 0.84793 1.00000
  I3 I 0.22436 0.05503 0.35727 1.00000
  I4 I 0.70024 0.64607 0.55561 1.00000
  Ca1 Ca 0.96236 0.85059 0.45819 1.00000
  Cu1 Cu 0.58264 0.86020 0.10229 1.00000
  Cu2 Cu 0.34109 0.84075 0.80886 1.00000
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