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Ce3PbN3

Alexandria ALEX

Alex-ID: agm005994885 · Space group: C2/m (#12)

Basic Information

Formula
Ce3PbN3
Alex-ID
agm005994885
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.09
ų
Cell a
3.9620
Å
Cell b
7.3370
Å
Cell c
10.6090
Å
α angle
83.56
°
β angle
79.24
°
γ angle
74.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PbN3
Ce
6.00 · 42.9%
Pb
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-1.4066
eV/atom
Corrected total energy
-110.4267
eV
Raw total energy
-110.4267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
13.5578
Total magnetisation
1.1445
μB

Additional Information

Prototype ID

AB3C3_32_spg12

Decomposition

CePbN CeN

Computed at

2023-08-06 12:14:34.776428

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: agm005994885).

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 agm005994885
data_agm005994885
_cell_length_a     3.96201
_cell_length_b     7.33696
_cell_length_c     10.60899
_cell_angle_alpha  83.55710
_cell_angle_beta   79.23805
_cell_angle_gamma  74.33552
_cell_volume       291.09397
_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
  Ce1 Ce 0.12787 0.17320 0.57106 1.00000
  Ce2 Ce 0.87213 0.82680 0.42894 1.00000
  Ce3 Ce 0.35228 0.09823 0.19721 1.00000
  Ce4 Ce 0.64772 0.90177 0.80279 1.00000
  Ce5 Ce 0.87159 0.35241 0.90441 1.00000
  Ce6 Ce 0.12841 0.64759 0.09559 1.00000
  Pb1 Pb 0.39459 0.55619 0.65462 1.00000
  Pb2 Pb 0.60541 0.44381 0.34538 1.00000
  N1 N 0.30573 0.98450 0.40405 1.00000
  N2 N 0.69427 0.01550 0.59595 1.00000
  N3 N 0.32648 0.32851 0.01854 1.00000
  N4 N 0.67352 0.67149 0.98146 1.00000
  N5 N 0.93585 0.93164 0.19666 1.00000
  N6 N 0.06415 0.06836 0.80334 1.00000
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