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K2Nd(ZnGe)2

Alexandria ALEX

Alex-ID: agm023712928 · Space group: R-3m (#166)

Basic Information

Formula
K2Nd(ZnGe)2
Alex-ID
agm023712928
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.97
ų
Cell a
13.6326
Å
Cell b
13.6326
Å
Cell c
13.6326
Å
α angle
18.38
°
β angle
18.38
°
γ angle
18.38
°

Composition

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

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.3535
eV/atom
Corrected total energy
-21.2426
eV
Raw total energy
-21.2426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

K2ZnGe NdZnGe

Computed at

2025-05-02 14:36:11

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: agm023712928).

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 agm023712928
data_agm023712928
_cell_length_a     13.63261
_cell_length_b     13.63261
_cell_length_c     13.63261
_cell_angle_alpha  18.37774
_cell_angle_beta   18.37774
_cell_angle_gamma  18.37774
_cell_volume       219.97239
_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 0.88826 0.88826 0.88826 1.00000
  K2 K 0.11174 0.11174 0.11174 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.38158 0.38158 0.38158 1.00000
  Zn2 Zn 0.61842 0.61842 0.61842 1.00000
  Ge1 Ge 0.28404 0.28404 0.28404 1.00000
  Ge2 Ge 0.71596 0.71596 0.71596 1.00000
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