Navigation

HEAS Data Platform · Materials Science Database

K2Nd(ZnIn)2

Alexandria ALEX

Alex-ID: agm024011654 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Nd(ZnIn)2
Alex-ID
agm024011654
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.77
ų
Cell a
12.4997
Å
Cell b
12.4997
Å
Cell c
12.4997
Å
α angle
22.40
°
β angle
22.40
°
γ angle
22.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Nd(ZnIn)2
K
2.00 · 28.6%
Nd
1.00 · 14.3%
Zn
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.2257
eV/atom
Corrected total energy
-16.6522
eV
Raw total energy
-16.6522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

Nd3Zn22 NdZn4 NdIn3 K

Computed at

2025-06-17 08:59:35

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: agm024011654).

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 agm024011654
data_agm024011654
_cell_length_a     12.49965
_cell_length_b     12.49965
_cell_length_c     12.49965
_cell_angle_alpha  22.40184
_cell_angle_beta   22.40184
_cell_angle_gamma  22.40184
_cell_volume       248.76996
_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 0.11089 0.11089 0.11089 1.00000
  K2 K 0.88911 0.88911 0.88911 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.70813 0.70813 0.70813 1.00000
  Zn2 Zn 0.29187 0.29187 0.29187 1.00000
  In1 In 0.62076 0.62076 0.62076 1.00000
  In2 In 0.37924 0.37924 0.37924 1.00000
Get direct link