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La3PbN

Alexandria ALEX

Alex-ID: agm003106910 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3PbN
Alex-ID
agm003106910
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.37
ų
Cell a
17.6053
Å
Cell b
6.6639
Å
Cell c
6.6639
Å
α angle
132.08
°
β angle
143.39
°
γ angle
36.61
°

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
0.1403
eV/atom
Formation energy
-0.8770
eV/atom
Corrected total energy
-61.6561
eV
Raw total energy
-61.6561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0479
eV
DOS at Fermi level
9.6384
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC3_1197_spg12

Decomposition

La3PbN

Computed at

2016-02-12 11:59:03

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: agm003106910).

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 agm003106910
data_agm003106910
_cell_length_a     17.60526
_cell_length_b     6.66391
_cell_length_c     6.66391
_cell_angle_alpha  132.08143
_cell_angle_beta   143.38543
_cell_angle_gamma  36.61457
_cell_volume       277.37247
_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 0.58105 0.01873 0.98127 1.00000
  Pb2 Pb 0.41895 0.98127 0.01873 1.00000
  N1 N 0.92563 0.95148 0.04852 1.00000
  N2 N 0.07437 0.04852 0.95148 1.00000
  La1 La 0.81141 0.29337 0.70663 1.00000
  La2 La 0.18859 0.70663 0.29337 1.00000
  La3 La 0.93167 0.42265 0.57735 1.00000
  La4 La 0.06833 0.57735 0.42265 1.00000
  La5 La 0.33792 0.80122 0.19878 1.00000
  La6 La 0.66208 0.19878 0.80122 1.00000
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