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LaPN2

Alexandria ALEX

Alex-ID: agm005652858 · Space group: Cc (#9)

Basic Information

Formula
LaPN2
Alex-ID
agm005652858
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
126.94
ų
Cell a
4.8979
Å
Cell b
5.5824
Å
Cell c
5.5825
Å
α angle
123.35
°
β angle
87.47
°
γ angle
87.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPN2
La
2.00 · 25.0%
P
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-1.1460
eV/atom
Corrected total energy
-61.6523
eV
Raw total energy
-61.6523
eV

Electronic Structure

Indirect band gap
1.5513
eV
Direct band gap
1.9932
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9136_spg9

Decomposition

La2PN4 LaP La(PN2)2

Computed at

2023-07-13 04:38:46.166527

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: agm005652858).

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 agm005652858
data_agm005652858
_cell_length_a     4.89786
_cell_length_b     5.58238
_cell_length_c     5.58248
_cell_angle_alpha  123.35453
_cell_angle_beta   87.47106
_cell_angle_gamma  87.47307
_cell_volume       126.94113
_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 0.13323 0.64733 0.60523 1.00000
  La2 La 0.63322 0.01823 0.23431 1.00000
  P1 P 0.55703 0.40423 0.88781 1.00000
  P2 P 0.05703 0.30085 0.99124 1.00000
  N1 N 0.16683 0.12059 0.13341 1.00000
  N2 N 0.27977 0.23293 0.71395 1.00000
  N3 N 0.66683 0.54641 0.70757 1.00000
  N4 N 0.77974 0.12696 0.81994 1.00000
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