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La2Cd(PN3)2

Alexandria ALEX

Alex-ID: agm004575367 · Space group: P-1 (#2)

Basic Information

Formula
La2Cd(PN3)2
Alex-ID
agm004575367
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
156.92
ų
Cell a
6.8613
Å
Cell b
5.5187
Å
Cell c
5.7180
Å
α angle
119.57
°
β angle
89.38
°
γ angle
61.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Cd(PN3)2
La
2.00 · 18.2%
Cd
1.00 · 9.1%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.9178
eV/atom
Corrected total energy
-79.4090
eV
Raw total energy
-79.4090
eV

Electronic Structure

Indirect band gap
1.8167
eV
Direct band gap
2.0472
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

CdN La(PN2)2 La2PN4 Cd

Computed at

2022-06-26 04:15:08.727339

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: agm004575367).

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 agm004575367
data_agm004575367
_cell_length_a     6.86132
_cell_length_b     5.51872
_cell_length_c     5.71798
_cell_angle_alpha  119.56860
_cell_angle_beta   89.37570
_cell_angle_gamma  61.61606
_cell_volume       156.92185
_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 0.80640 0.49402 0.78452 1.00000
  La2 La 0.19360 0.50598 0.21548 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  P1 P 0.24233 0.80631 0.84580 1.00000
  P2 P 0.75767 0.19369 0.15420 1.00000
  N1 N 0.37095 0.87602 0.07234 1.00000
  N2 N 0.85262 0.42710 0.22028 1.00000
  N3 N 0.22868 0.92492 0.63831 1.00000
  N4 N 0.14738 0.57290 0.77972 1.00000
  N5 N 0.77132 0.07508 0.36169 1.00000
  N6 N 0.62905 0.12398 0.92766 1.00000
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