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Ca4PbN

Alexandria ALEX

Alex-ID: agm005779718 · Space group: Cmcm (#63)

Basic Information

Formula
Ca4PbN
Alex-ID
agm005779718
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
323.60
ų
Cell a
5.0581
Å
Cell b
7.0047
Å
Cell c
9.4770
Å
α angle
90.00
°
β angle
105.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PbN
Ca
8.00 · 66.7%
Pb
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.7206
eV/atom
Corrected total energy
-47.9851
eV
Raw total energy
-47.9851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.6809
Total magnetisation
1.9266
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

Ca6Pb2N Ca2N

Computed at

2023-07-30 20:44:31.418145

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: agm005779718).

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 agm005779718
data_agm005779718
_cell_length_a     5.05807
_cell_length_b     7.00473
_cell_length_c     9.47702
_cell_angle_alpha  90.00000
_cell_angle_beta   105.47749
_cell_angle_gamma  90.00000
_cell_volume       323.59840
_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
  Ca1 Ca 0.18087 0.50748 0.36175 1.00000
  Ca2 Ca 0.81913 0.49252 0.63825 1.00000
  Ca3 Ca 0.18087 0.99252 0.36175 1.00000
  Ca4 Ca 0.81913 0.00748 0.63825 1.00000
  Ca5 Ca 0.58876 0.75000 0.17753 1.00000
  Ca6 Ca 0.41124 0.25000 0.82247 1.00000
  Ca7 Ca 0.00000 0.50000 0.00000 1.00000
  Ca8 Ca 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.39051 0.75000 0.78102 1.00000
  Pb2 Pb 0.60949 0.25000 0.21898 1.00000
  N1 N 0.09442 0.75000 0.18883 1.00000
  N2 N 0.90558 0.25000 0.81117 1.00000
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