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KZr8

Alexandria ALEX

Alex-ID: agm005504554 · Space group: I4/mmm (#139)

Basic Information

Formula
KZr8
Alex-ID
agm005504554
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.47
ų
Cell a
7.4847
Å
Cell b
7.4847
Å
Cell c
7.4847
Å
α angle
94.97
°
β angle
94.97
°
γ angle
145.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZr8
K
1.00 · 11.1%
Zr
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3511
eV/atom
Formation energy
0.3511
eV/atom
Corrected total energy
-66.3272
eV
Raw total energy
-66.3272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Zr K

Computed at

2023-03-19 13:22:40.567184

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: agm005504554).

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 agm005504554
data_agm005504554
_cell_length_a     7.48473
_cell_length_b     7.48473
_cell_length_c     7.48473
_cell_angle_alpha  94.97141
_cell_angle_beta   94.97141
_cell_angle_gamma  145.75948
_cell_volume       225.47442
_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
  Zr1 Zr 0.68176 0.31824 0.00000 1.00000
  Zr2 Zr 0.31824 0.68176 0.00000 1.00000
  Zr3 Zr 0.00000 0.65739 0.65739 1.00000
  Zr4 Zr 0.31824 0.31824 0.63649 1.00000
  Zr5 Zr 0.65739 0.00000 0.65739 1.00000
  Zr6 Zr 0.68176 0.68176 0.36351 1.00000
  Zr7 Zr 0.00000 0.34261 0.34261 1.00000
  Zr8 Zr 0.34261 0.00000 0.34261 1.00000
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