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CePmPbN

Alexandria ALEX

Alex-ID: agm005209938 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CePmPbN
Alex-ID
agm005209938
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
199.43
ų
Cell a
4.6527
Å
Cell b
4.6527
Å
Cell c
9.2124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmPbN
Ce
2.00 · 25.0%
Pm
2.00 · 25.0%
Pb
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-1.0822
eV/atom
Corrected total energy
-53.3483
eV
Raw total energy
-53.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6456
Total magnetisation
0.4193
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

Pm5Pb4 CeN PmPb2

Computed at

2022-08-07 14:55:02.363060

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: agm005209938).

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 agm005209938
data_agm005209938
_cell_length_a     4.65267
_cell_length_b     4.65267
_cell_length_c     9.21244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.42512
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.00000 0.83169 1.00000
  Pm2 Pm 0.00000 0.50000 0.16831 1.00000
  Pb1 Pb 0.00000 0.50000 0.79924 1.00000
  Pb2 Pb 0.50000 0.00000 0.20076 1.00000
  N1 N 0.00000 0.50000 0.42163 1.00000
  N2 N 0.50000 0.00000 0.57837 1.00000
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