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KZn3Ag2

Alexandria ALEX

Alex-ID: agm077645668 · Space group: Cmcm (#63)

Basic Information

Formula
KZn3Ag2
Alex-ID
agm077645668
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.21
ų
Cell a
7.0386
Å
Cell b
7.0386
Å
Cell c
5.3935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZn3Ag2
K
2.00 · 16.7%
Zn
6.00 · 50.0%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.0438
eV/atom
Corrected total energy
-21.8041
eV
Raw total energy
-21.8041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
3.0215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_58_spg63

Decomposition

KZn2Ag3 KZn13 K

Computed at

2025-01-09 16:07:05

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: agm077645668).

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 agm077645668
data_agm077645668
_cell_length_a     7.03856
_cell_length_b     7.03856
_cell_length_c     5.39353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.15612
_cell_volume       261.21112
_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 0.34413 0.34413 0.75000 1.00000
  K2 K 0.65587 0.65587 0.25000 1.00000
  Zn1 Zn 0.79639 0.20361 0.00000 1.00000
  Zn2 Zn 0.20361 0.79639 0.00000 1.00000
  Zn3 Zn 0.20361 0.79639 0.50000 1.00000
  Zn4 Zn 0.79639 0.20361 0.50000 1.00000
  Zn5 Zn 0.06958 0.06958 0.25000 1.00000
  Zn6 Zn 0.93042 0.93042 0.75000 1.00000
  Ag1 Ag 0.92768 0.53554 0.75000 1.00000
  Ag2 Ag 0.07232 0.46446 0.25000 1.00000
  Ag3 Ag 0.46446 0.07232 0.25000 1.00000
  Ag4 Ag 0.53554 0.92768 0.75000 1.00000
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