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LaPr(PN3)2

Alexandria ALEX

Alex-ID: agm017708047 · Space group: P-1 (#2)

Basic Information

Formula
LaPr(PN3)2
Alex-ID
agm017708047
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
273.01
ų
Cell a
4.8584
Å
Cell b
6.8157
Å
Cell c
8.5222
Å
α angle
104.10
°
β angle
91.66
°
γ angle
93.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr(PN3)2
La
2.00 · 10.0%
Pr
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1156
eV/atom
Corrected total energy
-158.8038
eV
Raw total energy
-158.8038
eV

Electronic Structure

Indirect band gap
2.4166
eV
Direct band gap
2.4458
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2866_spg2

Decomposition

LaPr(PN3)2

Computed at

2025-01-05 20:35:49

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: agm017708047).

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 agm017708047
data_agm017708047
_cell_length_a     4.85842
_cell_length_b     6.81570
_cell_length_c     8.52220
_cell_angle_alpha  104.10306
_cell_angle_beta   91.66164
_cell_angle_gamma  93.18111
_cell_volume       273.00879
_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 0.70743 0.74763 0.97628 1.00000
  La2 La 0.29257 0.25237 0.02372 1.00000
  Pr1 Pr 0.75951 0.29325 0.37736 1.00000
  Pr2 Pr 0.24049 0.70675 0.62264 1.00000
  P1 P 0.34734 0.26800 0.66337 1.00000
  P2 P 0.17970 0.93430 0.25702 1.00000
  P3 P 0.65266 0.73200 0.33663 1.00000
  P4 P 0.82030 0.06570 0.74298 1.00000
  N1 N 0.74321 0.80945 0.68116 1.00000
  N2 N 0.75344 0.67948 0.51333 1.00000
  N3 N 0.25679 0.19055 0.31884 1.00000
  N4 N 0.24656 0.32052 0.48667 1.00000
  N5 N 0.66042 0.18932 0.62994 1.00000
  N6 N 0.84172 0.91762 0.28753 1.00000
  N7 N 0.33958 0.81068 0.37006 1.00000
  N8 N 0.15828 0.08238 0.71247 1.00000
  N9 N 0.75407 0.11445 0.93182 1.00000
  N10 N 0.66310 0.52516 0.19730 1.00000
  N11 N 0.24593 0.88555 0.06818 1.00000
  N12 N 0.33690 0.47484 0.80270 1.00000
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