Navigation

HEAS Data Platform · Materials Science Database

K2ZnRe

Alexandria ALEX

Alex-ID: agm003786367 · Space group: Imm2 (#44)

Basic Information

Formula
K2ZnRe
Alex-ID
agm003786367
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
132.90
ų
Cell a
6.1930
Å
Cell b
6.1930
Å
Cell c
6.1930
Å
α angle
136.93
°
β angle
122.99
°
γ angle
74.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZnRe
K
2.00 · 50.0%
Re
1.00 · 25.0%
Zn
1.00 · 25.0%

Energy & Stability

Energy above hull
1.2005
eV/atom
Formation energy
1.1871
eV/atom
Corrected total energy
-11.1824
eV
Raw total energy
-11.1824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
2.6895
Total magnetisation
2.5757
μB

Additional Information

Prototype ID

ABC2_6916_spg44

Decomposition

K KZn13 Re

Computed at

2023-03-10 19:26:54.866325

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: agm003786367).

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 agm003786367
data_agm003786367
_cell_length_a     6.19304
_cell_length_b     6.19304
_cell_length_c     6.19304
_cell_angle_alpha  136.92623
_cell_angle_beta   122.99191
_cell_angle_gamma  74.03818
_cell_volume       132.89674
_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 0.03207 0.03207 0.00000 1.00000
  K2 K 0.71938 0.21938 0.50000 1.00000
  Re1 Re 0.42271 0.42271 1.00000 1.00000
  Zn1 Zn 0.32584 0.82584 0.50000 1.00000
Get direct link