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K2Zr

Alexandria ALEX

Alex-ID: agm005442086 · Space group: C2/m (#12)

Basic Information

Formula
K2Zr
Alex-ID
agm005442086
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.07
ų
Cell a
10.8376
Å
Cell b
10.8376
Å
Cell c
8.5353
Å
α angle
69.33
°
β angle
69.33
°
γ angle
17.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zr
K
4.00 · 66.7%
Zr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6355
eV/atom
Formation energy
0.6355
eV/atom
Corrected total energy
-17.6919
eV
Raw total energy
-17.6919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
5.4663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2209_spg12

Decomposition

Zr K

Computed at

2023-03-22 20:39:40.107935

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: agm005442086).

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 agm005442086
data_agm005442086
_cell_length_a     10.83764
_cell_length_b     10.83764
_cell_length_c     8.53531
_cell_angle_alpha  69.32610
_cell_angle_beta   69.32610
_cell_angle_gamma  17.78959
_cell_volume       286.06533
_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 0.64416 0.64416 0.07959 1.00000
  K2 K 0.92323 0.92323 0.35290 1.00000
  K3 K 0.07677 0.07677 0.64710 1.00000
  K4 K 0.35584 0.35584 0.92041 1.00000
  Zr1 Zr 0.25220 0.25220 0.63236 1.00000
  Zr2 Zr 0.74780 0.74780 0.36764 1.00000
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