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KZr2

Alexandria ALEX

Alex-ID: agm005482340 · Space group: I4_1/amd (#141)

Basic Information

Formula
KZr2
Alex-ID
agm005482340
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
202.75
ų
Cell a
10.0494
Å
Cell b
10.0494
Å
Cell c
10.0494
Å
α angle
153.43
°
β angle
153.43
°
γ angle
37.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZr2
K
2.00 · 33.3%
Zr
4.00 · 66.7%

Energy & Stability

Energy above hull
1.4505
eV/atom
Formation energy
1.4505
eV/atom
Corrected total energy
-27.6941
eV
Raw total energy
-27.6941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
12.2278
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2_2490_spg141

Decomposition

Zr K

Computed at

2023-03-21 08:49:58.172953

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: agm005482340).

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 agm005482340
data_agm005482340
_cell_length_a     10.04943
_cell_length_b     10.04943
_cell_length_c     10.04943
_cell_angle_alpha  153.42874
_cell_angle_beta   153.42874
_cell_angle_gamma  37.93046
_cell_volume       202.75251
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.59170 0.59170 0.00000 1.00000
  Zr2 Zr 0.15830 0.65830 0.50000 1.00000
  Zr3 Zr 0.40830 0.40830 0.00000 1.00000
  Zr4 Zr 0.34170 0.84170 0.50000 1.00000
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