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Ca2Cu2I

Alexandria ALEX

Alex-ID: agm002014356 · Space group: P-6m2 (#187)

Basic Information

Formula
Ca2Cu2I
Alex-ID
agm002014356
Elements
3
Sites
5
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
132.00
ų
Cell a
4.2149
Å
Cell b
9.5598
Å
Cell c
4.2143
Å
α angle
63.83
°
β angle
60.01
°
γ angle
77.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cu2I
I
1.00 · 20.0%
Ca
2.00 · 40.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.5590
eV/atom
Corrected total energy
-16.6691
eV
Raw total energy
-16.6691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1283_spg12

Decomposition

CaCu5 CaCu CaI2

Computed at

2021-09-16 13:34:31

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: agm002014356).

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 agm002014356
data_agm002014356
_cell_length_a     4.21488
_cell_length_b     9.55979
_cell_length_c     4.21426
_cell_angle_alpha  63.82943
_cell_angle_beta   60.01241
_cell_angle_gamma  77.26528
_cell_volume       131.99776
_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 0.80131 0.70620 0.87290 1.00000
  Ca1 Ca 0.13491 0.98967 0.92255 1.00000
  Ca2 Ca 0.13492 0.42277 0.48934 1.00000
  Cu1 Cu 0.46753 0.20621 0.03965 1.00000
  Cu2 Cu 0.80128 0.20604 0.37327 1.00000
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