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K2ReGeN4

Alexandria ALEX

Alex-ID: agm004785437 · Space group: I-4 (#82)

Basic Information

Formula
K2ReGeN4
Alex-ID
agm004785437
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
135.93
ų
Cell a
5.7609
Å
Cell b
5.7607
Å
Cell c
5.7774
Å
α angle
119.91
°
β angle
119.92
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ReGeN4
K
2.00 · 25.0%
Re
1.00 · 12.5%
Ge
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.3365
eV/atom
Corrected total energy
-53.7714
eV
Raw total energy
-53.7714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

K2ReN3 Ge Ge3N4

Computed at

2022-07-18 06:52:46.405130

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: agm004785437).

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 agm004785437
data_agm004785437
_cell_length_a     5.76085
_cell_length_b     5.76068
_cell_length_c     5.77740
_cell_angle_alpha  119.91091
_cell_angle_beta   119.91938
_cell_angle_gamma  89.99106
_cell_volume       135.93202
_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 0.48603 0.98594 0.97188 1.00000
  K2 K 0.23590 0.23597 0.47192 1.00000
  Re1 Re 0.73587 0.73586 0.47174 1.00000
  Ge1 Ge 0.98590 0.48589 0.97176 1.00000
  N1 N 0.74585 0.61831 0.72311 1.00000
  N2 N 0.85302 0.49439 0.21990 1.00000
  N3 N 0.36693 0.72587 0.22007 1.00000
  N4 N 0.97756 0.10482 0.72373 1.00000
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