Navigation

HEAS Data Platform · Materials Science Database

KNbZn

Alexandria ALEX

Alex-ID: agm003088198 · Space group: P2_1/m (#11)

Basic Information

Formula
KNbZn
Alex-ID
agm003088198
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
184.19
ų
Cell a
4.1545
Å
Cell b
12.4072
Å
Cell c
3.6221
Å
α angle
89.86
°
β angle
90.00
°
γ angle
99.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNbZn
K
2.00 · 33.3%
Nb
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3784
eV/atom
Formation energy
0.2911
eV/atom
Corrected total energy
-23.1540
eV
Raw total energy
-23.1540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
3.5084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_715_spg11

Decomposition

Nb6Zn7 K Nb

Computed at

2015-07-07 04:02:31

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: agm003088198).

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 agm003088198
data_agm003088198
_cell_length_a     4.15447
_cell_length_b     12.40715
_cell_length_c     3.62212
_cell_angle_alpha  89.86305
_cell_angle_beta   89.99993
_cell_angle_gamma  99.41107
_cell_volume       184.18923
_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 0.83611 0.16516 0.25386 1.00000
  K2 K 0.16389 0.83484 0.74614 1.00000
  Nb1 Nb 0.46086 0.42038 0.25066 1.00000
  Nb2 Nb 0.53914 0.57962 0.74934 1.00000
  Zn1 Zn 0.04244 0.58655 0.24924 1.00000
  Zn2 Zn 0.95756 0.41345 0.75076 1.00000
Get direct link