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KNaReN3

Alexandria ALEX

Alex-ID: agm005029062 · Space group: C2/c (#15)

Basic Information

Formula
KNaReN3
Alex-ID
agm005029062
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
189.31
ų
Cell a
5.5075
Å
Cell b
6.0590
Å
Cell c
6.4557
Å
α angle
62.01
°
β angle
87.35
°
γ angle
84.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaReN3
K
2.00 · 16.7%
Na
2.00 · 16.7%
Re
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.3666
eV/atom
Corrected total energy
-81.8521
eV
Raw total energy
-81.8521
eV

Electronic Structure

Indirect band gap
0.5519
eV
Direct band gap
0.5799
eV
DOS at Fermi level
-0.1291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_55_spg15

Decomposition

K2ReN3 Na2ReN3

Computed at

2022-07-07 02:32:36.390497

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: agm005029062).

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 agm005029062
data_agm005029062
_cell_length_a     5.50754
_cell_length_b     6.05900
_cell_length_c     6.45573
_cell_angle_alpha  62.01291
_cell_angle_beta   87.35414
_cell_angle_gamma  84.35467
_cell_volume       189.31239
_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 0.25000 0.26516 0.46969 1.00000
  K2 K 0.75000 0.73484 0.53031 1.00000
  Na1 Na 0.25000 0.57860 0.84280 1.00000
  Na2 Na 0.75000 0.42140 0.15720 1.00000
  Re1 Re 0.75000 0.05205 0.89591 1.00000
  Re2 Re 0.25000 0.94795 0.10409 1.00000
  N1 N 0.49635 0.80675 0.96314 1.00000
  N2 N 0.00365 0.23011 0.96314 1.00000
  N3 N 0.75000 0.20712 0.58577 1.00000
  N4 N 0.50365 0.19325 0.03686 1.00000
  N5 N 0.99635 0.76989 0.03686 1.00000
  N6 N 0.25000 0.79288 0.41423 1.00000
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