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La3Pr2NbN6

Alexandria ALEX

Alex-ID: agm004650992 · Space group: C2/m (#12)

Basic Information

Formula
La3Pr2NbN6
Alex-ID
agm004650992
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.21
ų
Cell a
6.2250
Å
Cell b
6.2250
Å
Cell c
6.2257
Å
α angle
99.52
°
β angle
99.52
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr2NbN6
La
3.00 · 25.0%
Pr
2.00 · 16.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-1.4336
eV/atom
Corrected total energy
-99.3380
eV
Raw total energy
-99.3380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
2.4428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LaPr4N5 LaN LaNbN2

Computed at

2022-06-28 07:28:12.026419

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: agm004650992).

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 agm004650992
data_agm004650992
_cell_length_a     6.22497
_cell_length_b     6.22497
_cell_length_c     6.22568
_cell_angle_alpha  99.52154
_cell_angle_beta   99.52154
_cell_angle_gamma  119.98015
_cell_volume       197.20722
_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
  La1 La 0.16382 0.83618 0.50000 1.00000
  La2 La 0.83618 0.16382 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.33282 0.66718 0.00000 1.00000
  Pr2 Pr 0.66718 0.33282 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.92550 0.63268 0.77824 1.00000
  N2 N 0.77919 0.77919 0.23120 1.00000
  N3 N 0.07450 0.36732 0.22176 1.00000
  N4 N 0.63268 0.92550 0.77824 1.00000
  N5 N 0.22081 0.22081 0.76880 1.00000
  N6 N 0.36732 0.07450 0.22176 1.00000
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