Navigation

HEAS Data Platform · Materials Science Database

KLa2(ReN3)2

Alexandria ALEX

Alex-ID: agm004576503 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KLa2(ReN3)2
Alex-ID
agm004576503
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
229.66
ų
Cell a
6.9010
Å
Cell b
6.2828
Å
Cell c
6.8382
Å
α angle
112.69
°
β angle
81.93
°
γ angle
64.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2(ReN3)2
K
1.00 · 9.1%
La
2.00 · 18.2%
Re
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.8270
eV/atom
Corrected total energy
-92.6649
eV
Raw total energy
-92.6649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_290_spg2

Decomposition

LaReN3 K2LaReN4 LaReN2

Computed at

2022-06-24 16:34:19.060495

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: agm004576503).

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 agm004576503
data_agm004576503
_cell_length_a     6.90098
_cell_length_b     6.28282
_cell_length_c     6.83819
_cell_angle_alpha  112.69437
_cell_angle_beta   81.92935
_cell_angle_gamma  64.53532
_cell_volume       229.65792
_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 0.00000 0.50000 1.00000
  La1 La 0.82831 0.36905 0.77421 1.00000
  La2 La 0.17169 0.63095 0.22579 1.00000
  Re1 Re 0.16846 0.77867 0.81763 1.00000
  Re2 Re 0.83154 0.22133 0.18237 1.00000
  N1 N 0.40582 0.71531 0.91305 1.00000
  N2 N 0.90556 0.47298 0.22174 1.00000
  N3 N 0.16739 0.87353 0.59215 1.00000
  N4 N 0.09444 0.52702 0.77826 1.00000
  N5 N 0.83261 0.12647 0.40785 1.00000
  N6 N 0.59418 0.28469 0.08695 1.00000
Get direct link