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LaPdN3

Alexandria ALEX

Alex-ID: agm002223536 · Space group: Cmmm (#65)

Basic Information

Formula
LaPdN3
Alex-ID
agm002223536
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.89
ų
Cell a
3.4240
Å
Cell b
5.9284
Å
Cell c
7.7997
Å
α angle
111.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPdN3
N
6.00 · 60.0%
Pd
2.00 · 20.0%
La
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.6437
eV/atom
Corrected total energy
-74.3928
eV
Raw total energy
-74.3928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
3.6680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_90_spg10

Decomposition

LaPd6 LaN4 LaN2

Computed at

2023-03-26 10:26:53.898276

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: agm002223536).

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 agm002223536
data_agm002223536
_cell_length_a     3.42398
_cell_length_b     5.92838
_cell_length_c     7.79975
_cell_angle_alpha  111.90948
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.88950
_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
  N1 N 0.50000 0.21718 0.41719 1.00000
  N2 N 0.50000 0.78282 0.58281 1.00000
  N3 N 0.50000 0.29856 0.58255 1.00000
  N4 N 0.50000 0.50000 0.00000 1.00000
  N5 N 0.50000 0.70144 0.41745 1.00000
  N6 N 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.13774 0.77564 1.00000
  Pd2 Pd 0.50000 0.86226 0.22436 1.00000
  La1 La 0.00000 0.32774 0.15656 1.00000
  La2 La 0.00000 0.67226 0.84344 1.00000
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