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La3PbN

Alexandria ALEX

Alex-ID: agm003106909 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La3PbN
Alex-ID
agm003106909
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
312.49
ų
Cell a
9.3576
Å
Cell b
9.2728
Å
Cell c
3.8570
Å
α angle
90.00
°
β angle
110.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PbN
Pb
2.00 · 20.0%
N
2.00 · 20.0%
La
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
-0.8405
eV/atom
Corrected total energy
-61.2911
eV
Raw total energy
-61.2911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
9.9782
Total magnetisation
0.5551
μB

Additional Information

Prototype ID

ABC3_1858_spg11

Decomposition

La3PbN

Computed at

2016-05-19 12:42:46

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: agm003106909).

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 agm003106909
data_agm003106909
_cell_length_a     9.35765
_cell_length_b     9.27275
_cell_length_c     3.85705
_cell_angle_alpha  90.00000
_cell_angle_beta   110.98126
_cell_angle_gamma  90.00000
_cell_volume       312.49049
_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
  Pb1 Pb 0.07910 0.25000 0.09065 1.00000
  Pb2 Pb 0.92090 0.75000 0.90935 1.00000
  N1 N 0.64454 0.25000 0.14219 1.00000
  N2 N 0.35546 0.75000 0.85781 1.00000
  La1 La 0.20179 0.95275 0.73094 1.00000
  La2 La 0.79821 0.04725 0.26906 1.00000
  La3 La 0.20179 0.54725 0.73094 1.00000
  La4 La 0.79821 0.45275 0.26906 1.00000
  La5 La 0.48506 0.25000 0.49579 1.00000
  La6 La 0.51494 0.75000 0.50421 1.00000
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