K5(ReN3)2

Alexandria ALEX

Alex-ID: agm005673743 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K5(ReN3)2

Alex-ID

agm005673743

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

569.44

Å³

Cell a

6.5474

Cell b

6.5474

Cell c

14.9152

α angle

81.90

β angle

81.90

γ angle

64.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5(ReN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0194

eV/atom

Formation energy

-0.4678

eV/atom

Corrected total energy

-168.4064

Raw total energy

-168.4064

Electronic Structure

Indirect band gap

0.5041

Direct band gap

0.5844

DOS at Fermi level

0.0571

Total magnetisation

2.0127

μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

K2ReN3 K3ReN3

Computed at

2023-06-24 08:47:19.158098

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: agm005673743).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673743
data_agm005673743
_cell_length_a     6.54739
_cell_length_b     6.54739
_cell_length_c     14.91516
_cell_angle_alpha  81.90326
_cell_angle_beta   81.90326
_cell_angle_gamma  64.58501
_cell_volume       569.43773
_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 0.32452 0.79865 0.00520 1.00000
  K2 K 0.20135 0.67548 0.49480 1.00000
  K3 K 0.67548 0.20135 0.99480 1.00000
  K4 K 0.79865 0.32452 0.50520 1.00000
  K5 K 0.20794 0.09410 0.28830 1.00000
  K6 K 0.90590 0.79206 0.21170 1.00000
  K7 K 0.79206 0.90590 0.71170 1.00000
  K8 K 0.09410 0.20794 0.78830 1.00000
  K9 K 0.60041 0.39959 0.25000 1.00000
  K10 K 0.39959 0.60041 0.75000 1.00000
  Re1 Re 0.63550 0.91457 0.42321 1.00000
  Re2 Re 0.08543 0.36450 0.07679 1.00000
  Re3 Re 0.36450 0.08543 0.57679 1.00000
  Re4 Re 0.91457 0.63550 0.92321 1.00000
  N1 N 0.86305 0.98756 0.37356 1.00000
  N2 N 0.01244 0.13695 0.12644 1.00000
  N3 N 0.13695 0.01244 0.62644 1.00000
  N4 N 0.98756 0.86305 0.87356 1.00000
  N5 N 0.60009 0.72395 0.35761 1.00000
  N6 N 0.27605 0.39991 0.14239 1.00000
  N7 N 0.39991 0.27605 0.64239 1.00000
  N8 N 0.72395 0.60009 0.85761 1.00000
  N9 N 0.35185 0.18512 0.44651 1.00000
  N10 N 0.81488 0.64815 0.05349 1.00000
  N11 N 0.64815 0.81488 0.55349 1.00000
  N12 N 0.18512 0.35185 0.94651 1.00000

Get direct link