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K2CaCuI5

Alexandria ALEX

Alex-ID: agm005158250 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2CaCuI5
Alex-ID
agm005158250
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
712.16
ų
Cell a
4.5662
Å
Cell b
10.6988
Å
Cell c
14.9214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CaCuI5
K
4.00 · 22.2%
Ca
2.00 · 11.1%
Cu
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-1.2169
eV/atom
Corrected total energy
-54.1374
eV
Raw total energy
-54.1374
eV

Electronic Structure

Indirect band gap
2.3379
eV
Direct band gap
2.3379
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

K6CaI8 CaI2 Cu Cu3I4

Computed at

2023-01-08 02:38:58.854652

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: agm005158250).

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 agm005158250
data_agm005158250
_cell_length_a     4.56618
_cell_length_b     10.69884
_cell_length_c     14.92139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.32145
_cell_volume       712.16119
_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
  K1 K 0.88312 0.76624 0.83564 1.00000
  K2 K 0.11615 0.23230 0.68882 1.00000
  K3 K 0.11688 0.23376 0.33564 1.00000
  K4 K 0.88385 0.76770 0.18882 1.00000
  Ca1 Ca 0.80373 0.60745 0.52425 1.00000
  Ca2 Ca 0.19627 0.39255 0.02425 1.00000
  Cu1 Cu 0.56631 0.13262 0.92537 1.00000
  Cu2 Cu 0.43369 0.86738 0.42537 1.00000
  I1 I 0.34573 0.69146 0.01304 1.00000
  I2 I 0.69255 0.38509 0.87565 1.00000
  I3 I 0.50330 0.00661 0.77443 1.00000
  I4 I 0.29873 0.59747 0.67076 1.00000
  I5 I 0.95277 0.90554 0.51602 1.00000
  I6 I 0.65427 0.30854 0.51304 1.00000
  I7 I 0.30745 0.61491 0.37565 1.00000
  I8 I 0.49670 0.99339 0.27443 1.00000
  I9 I 0.70127 0.40253 0.17076 1.00000
  I10 I 0.04723 0.09446 0.01602 1.00000
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