KCuAg2(CN)4

Alexandria ALEX

Alex-ID: agm005258456 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

KCuAg2(CN)4

Alex-ID

agm005258456

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

450.24

Å³

Cell a

7.5574

Cell b

7.5470

Cell c

8.0490

α angle

78.74

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCuAg2(CN)4

2.00 · 8.3%

4.00 · 16.7%

8.00 · 33.3%

Energy & Stability

Energy above hull

0.2805

eV/atom

Formation energy

0.0776

eV/atom

Corrected total energy

-157.4773

Raw total energy

-157.4773

Electronic Structure

Indirect band gap

2.1362

Direct band gap

2.1435

DOS at Fermi level

0.0000

Total magnetisation

0.1894

μB

Additional Information

Prototype ID

ABC2D4E4_16_spg13

Decomposition

KC2N3 KN6 C Ag Cu

Computed at

2023-05-09 13:28:15.692415

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: agm005258456).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005258456
data_agm005258456
_cell_length_a     7.55744
_cell_length_b     7.54695
_cell_length_c     8.04898
_cell_angle_alpha  78.73995
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       450.24193
_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 0.24733 0.25000 0.50000 1.00000
  K2 K 0.75267 0.75000 0.50000 1.00000
  Cu1 Cu 0.25728 0.75000 0.50000 1.00000
  Cu2 Cu 0.74272 0.25000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.40636 0.25000 0.00000 1.00000
  Ag4 Ag 0.59364 0.75000 0.00000 1.00000
  C1 C 0.08192 0.58124 0.21747 1.00000
  C2 C 0.08192 0.91876 0.78253 1.00000
  C3 C 0.91808 0.41876 0.78253 1.00000
  C4 C 0.91808 0.08124 0.21747 1.00000
  C5 C 0.39939 0.05017 0.21393 1.00000
  C6 C 0.39939 0.44983 0.78607 1.00000
  C7 C 0.60061 0.94983 0.78607 1.00000
  C8 C 0.60061 0.55017 0.21393 1.00000
  N1 N 0.12943 0.62979 0.34039 1.00000
  N2 N 0.12943 0.87021 0.65961 1.00000
  N3 N 0.87057 0.37021 0.65961 1.00000
  N4 N 0.87057 0.12979 0.34039 1.00000
  N5 N 0.38132 0.93815 0.33676 1.00000
  N6 N 0.38132 0.56185 0.66324 1.00000
  N7 N 0.61868 0.06185 0.66324 1.00000
  N8 N 0.61868 0.43815 0.33676 1.00000

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