Navigation

HEAS Data Platform · Materials Science Database

KSr2(NbN2)3

Alexandria ALEX

Alex-ID: agm033897199 · Space group: C2/m (#12)

Basic Information

Formula
KSr2(NbN2)3
Alex-ID
agm033897199
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.12
ų
Cell a
7.7822
Å
Cell b
7.7822
Å
Cell c
7.0781
Å
α angle
69.88
°
β angle
69.88
°
γ angle
23.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr2(NbN2)3
K
1.00 · 8.3%
Sr
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.9947
eV/atom
Corrected total energy
-94.3417
eV
Raw total energy
-94.3417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
4.0272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sr2NbN3 KNbN2 NbN

Computed at

2024-10-15 12:18:22.458531

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: agm033897199).

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 agm033897199
data_agm033897199
_cell_length_a     7.78222
_cell_length_b     7.78222
_cell_length_c     7.07809
_cell_angle_alpha  69.87590
_cell_angle_beta   69.87590
_cell_angle_gamma  23.98468
_cell_volume       163.11652
_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 0.50000 0.50000 0.00000 1.00000
  Sr1 Sr 0.16162 0.16162 0.67676 1.00000
  Sr2 Sr 0.83838 0.83838 0.32324 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.16726 0.16726 0.17024 1.00000
  Nb3 Nb 0.83274 0.83274 0.82976 1.00000
  N1 N 0.68103 0.68103 0.94896 1.00000
  N2 N 0.34293 0.34293 0.60681 1.00000
  N3 N 0.31897 0.31897 0.05104 1.00000
  N4 N 0.01534 0.01534 0.28827 1.00000
  N5 N 0.98466 0.98466 0.71173 1.00000
  N6 N 0.65707 0.65707 0.39319 1.00000
Get direct link