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La2PrN3

Alexandria ALEX

Alex-ID: agm032509735 · Space group: C2/m (#12)

Basic Information

Formula
La2PrN3
Alex-ID
agm032509735
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.82
ų
Cell a
8.3518
Å
Cell b
8.3518
Å
Cell c
7.4662
Å
α angle
77.11
°
β angle
77.11
°
γ angle
25.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrN3
La
4.00 · 33.3%
Pr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.4923
eV/atom
Corrected total energy
-94.9005
eV
Raw total energy
-94.9005
eV

Electronic Structure

Indirect band gap
0.0478
eV
Direct band gap
0.0478
eV
DOS at Fermi level
1.6559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

LaPr4N5 LaN

Computed at

2024-11-17 04:39:00.105000

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: agm032509735).

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 agm032509735
data_agm032509735
_cell_length_a     8.35177
_cell_length_b     8.35177
_cell_length_c     7.46616
_cell_angle_alpha  77.10745
_cell_angle_beta   77.10745
_cell_angle_gamma  25.82252
_cell_volume       220.82073
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.16751 0.16751 0.17025 1.00000
  La4 La 0.83249 0.83249 0.82975 1.00000
  Pr1 Pr 0.16710 0.16710 0.66860 1.00000
  Pr2 Pr 0.83290 0.83290 0.33140 1.00000
  N1 N 0.66744 0.66744 0.90607 1.00000
  N2 N 0.33239 0.33239 0.59107 1.00000
  N3 N 0.33256 0.33256 0.09393 1.00000
  N4 N 0.99922 0.99922 0.25072 1.00000
  N5 N 0.00078 0.00078 0.74928 1.00000
  N6 N 0.66761 0.66761 0.40893 1.00000
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