Navigation

HEAS Data Platform · Materials Science Database

KZrFe2

Alexandria ALEX

Alex-ID: agm004195051 · Space group: R-3m (#166)

Basic Information

Formula
KZrFe2
Alex-ID
agm004195051
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
84.14
ų
Cell a
9.7330
Å
Cell b
9.7330
Å
Cell c
9.7330
Å
α angle
18.85
°
β angle
18.85
°
γ angle
18.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZrFe2
Fe
2.00 · 50.0%
K
1.00 · 25.0%
Zr
1.00 · 25.0%

Energy & Stability

Energy above hull
1.0285
eV/atom
Formation energy
0.8164
eV/atom
Corrected total energy
-23.3102
eV
Raw total energy
-23.3102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.0929
Total magnetisation
3.7050
μB

Additional Information

Prototype ID

ABC2_6934_spg160

Decomposition

K ZrFe2

Computed at

2023-03-10 22:59:44.227969

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: agm004195051).

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 agm004195051
data_agm004195051
_cell_length_a     9.73302
_cell_length_b     9.73302
_cell_length_c     9.73302
_cell_angle_alpha  18.85351
_cell_angle_beta   18.85351
_cell_angle_gamma  18.85351
_cell_volume       84.13573
_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
  Fe1 Fe 0.01620 0.01620 0.01620 1.00000
  Fe2 Fe 0.48380 0.48380 0.48380 1.00000
  K1 K 0.25000 0.25000 0.25000 1.00000
  Zr1 Zr 0.75000 0.75000 0.75000 1.00000
Get direct link