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Ca6Pb2NO

Alexandria ALEX

Alex-ID: agm002164792 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ca6Pb2NO
Alex-ID
agm002164792
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
236.48
ų
Cell a
6.9413
Å
Cell b
6.9413
Å
Cell c
6.9413
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Pb2NO
Pb
2.00 · 20.0%
Ca
6.00 · 60.0%
O
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2884
eV/atom
Corrected total energy
-45.2205
eV
Raw total energy
-44.5182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ca6Pb2NO

Computed at

2018-06-07 14:52:23

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: agm002164792).

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 agm002164792
data_agm002164792
_cell_length_a     6.94126
_cell_length_b     6.94126
_cell_length_c     6.94126
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       236.48259
_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 0.25000 0.25000 0.25000 1.00000
  Pb2 Pb 0.75000 0.75000 0.75000 1.00000
  Ca1 Ca 0.25265 0.74735 0.74735 1.00000
  Ca2 Ca 0.74735 0.25265 0.74735 1.00000
  Ca3 Ca 0.25265 0.74735 0.25265 1.00000
  Ca4 Ca 0.25265 0.25265 0.74735 1.00000
  Ca5 Ca 0.74735 0.74735 0.25265 1.00000
  Ca6 Ca 0.74735 0.25265 0.25265 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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