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KZrAg2

Alexandria ALEX

Alex-ID: agm002844326 · Space group: I-42d (#122)

Basic Information

Formula
KZrAg2
Alex-ID
agm002844326
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
225.50
ų
Cell a
8.0432
Å
Cell b
8.0432
Å
Cell c
6.6706
Å
α angle
52.92
°
β angle
52.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZrAg2
K
2.00 · 25.0%
Zr
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7613
eV/atom
Formation energy
0.7020
eV/atom
Corrected total energy
-25.0899
eV
Raw total energy
-25.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3691
Total magnetisation
1.6991
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrAg K K2Ag3

Computed at

2016-01-12 03:37:14

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: agm002844326).

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 agm002844326
data_agm002844326
_cell_length_a     8.04316
_cell_length_b     8.04316
_cell_length_c     6.67057
_cell_angle_alpha  52.92326
_cell_angle_beta   52.92326
_cell_angle_gamma  90.00000
_cell_volume       225.50010
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.66060 0.12500 0.25000 1.00000
  Ag2 Ag 0.08940 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.33940 0.75000 1.00000
  Ag4 Ag 0.87500 0.91060 0.75000 1.00000
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