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K2CuAgI5

Alexandria ALEX

Alex-ID: agm005158154 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2CuAgI5
Alex-ID
agm005158154
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
688.89
ų
Cell a
4.3809
Å
Cell b
11.5580
Å
Cell c
13.8562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CuAgI5
K
4.00 · 22.2%
Cu
2.00 · 11.1%
Ag
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.7064
eV/atom
Corrected total energy
-46.6475
eV
Raw total energy
-46.6475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9290
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_224_spg36

Decomposition

KI3 Cu3I4 KI AgI

Computed at

2023-01-08 01:29:57.748258

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: agm005158154).

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 agm005158154
data_agm005158154
_cell_length_a     4.38092
_cell_length_b     11.55798
_cell_length_c     13.85618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.92473
_cell_volume       688.88725
_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 0.88746 0.77492 0.80674 1.00000
  K2 K 0.12566 0.25132 0.68468 1.00000
  K3 K 0.11254 0.22508 0.30674 1.00000
  K4 K 0.87434 0.74868 0.18468 1.00000
  Cu1 Cu 0.56417 0.12834 0.93431 1.00000
  Cu2 Cu 0.43583 0.87166 0.43431 1.00000
  Ag1 Ag 0.77742 0.55483 0.53407 1.00000
  Ag2 Ag 0.22258 0.44517 0.03407 1.00000
  I1 I 0.34783 0.69567 0.99378 1.00000
  I2 I 0.67744 0.35489 0.90161 1.00000
  I3 I 0.51054 0.02107 0.76661 1.00000
  I4 I 0.28612 0.57225 0.67814 1.00000
  I5 I 0.96658 0.93315 0.52404 1.00000
  I6 I 0.65217 0.30433 0.49378 1.00000
  I7 I 0.32256 0.64511 0.40161 1.00000
  I8 I 0.48946 0.97893 0.26661 1.00000
  I9 I 0.71388 0.42775 0.17814 1.00000
  I10 I 0.03342 0.06685 0.02404 1.00000
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