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Cd(PbN)2

Alexandria ALEX

Alex-ID: agm005289259 · Space group: Pnma (#62)

Basic Information

Formula
Cd(PbN)2
Alex-ID
agm005289259
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
506.26
ų
Cell a
3.6696
Å
Cell b
10.8567
Å
Cell c
12.7071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(PbN)2
Cd
4.00 · 20.0%
Pb
8.00 · 40.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
0.3910
eV/atom
Formation energy
0.3423
eV/atom
Corrected total energy
-90.1355
eV
Raw total energy
-90.1355
eV

Electronic Structure

Indirect band gap
0.8736
eV
Direct band gap
0.9837
eV
DOS at Fermi level
-0.1596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1051_spg62

Decomposition

Cd(PbN)2

Computed at

2023-05-08 06:32:06.203468

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: agm005289259).

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 agm005289259
data_agm005289259
_cell_length_a     3.66964
_cell_length_b     10.85672
_cell_length_c     12.70713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.25609
_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
  Cd1 Cd 0.25000 0.79531 0.13917 1.00000
  Cd2 Cd 0.25000 0.29531 0.36083 1.00000
  Cd3 Cd 0.75000 0.20469 0.86083 1.00000
  Cd4 Cd 0.75000 0.70469 0.63917 1.00000
  Pb1 Pb 0.25000 0.59649 0.88157 1.00000
  Pb2 Pb 0.25000 0.09649 0.61843 1.00000
  Pb3 Pb 0.75000 0.40351 0.11843 1.00000
  Pb4 Pb 0.75000 0.90351 0.38157 1.00000
  Pb5 Pb 0.25000 0.12409 0.10366 1.00000
  Pb6 Pb 0.25000 0.62409 0.39634 1.00000
  Pb7 Pb 0.75000 0.87591 0.89634 1.00000
  Pb8 Pb 0.75000 0.37591 0.60366 1.00000
  N1 N 0.25000 0.80616 0.30186 1.00000
  N2 N 0.25000 0.30616 0.19814 1.00000
  N3 N 0.75000 0.19384 0.69814 1.00000
  N4 N 0.75000 0.69384 0.80186 1.00000
  N5 N 0.25000 0.78073 0.97669 1.00000
  N6 N 0.25000 0.28073 0.52331 1.00000
  N7 N 0.75000 0.21927 0.02331 1.00000
  N8 N 0.75000 0.71927 0.47669 1.00000
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