Navigation

HEAS Data Platform · Materials Science Database

Na3(CaPb)2

Alexandria ALEX

Alex-ID: agm010067916 · Space group: C2/m (#12)

Basic Information

Formula
Na3(CaPb)2
Alex-ID
agm010067916
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.12
ų
Cell a
6.2006
Å
Cell b
6.2006
Å
Cell c
8.5908
Å
α angle
83.52
°
β angle
83.52
°
γ angle
46.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(CaPb)2
Na
3.00 · 42.9%
Ca
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.2506
eV/atom
Corrected total energy
-17.1322
eV
Raw total energy
-17.1322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

CaPb Na15Pb4 Ca2Pb

Computed at

2024-03-07 04:08:00.878466

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: agm010067916).

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 agm010067916
data_agm010067916
_cell_length_a     6.20058
_cell_length_b     6.20058
_cell_length_c     8.59076
_cell_angle_alpha  83.51503
_cell_angle_beta   83.51503
_cell_angle_gamma  46.59114
_cell_volume       238.12500
_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
  Na1 Na 0.30469 0.30469 0.35956 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.69531 0.69531 0.64044 1.00000
  Ca1 Ca 0.62354 0.62354 0.11345 1.00000
  Ca2 Ca 0.37646 0.37646 0.88655 1.00000
  Pb1 Pb 0.08990 0.08990 0.83988 1.00000
  Pb2 Pb 0.91010 0.91010 0.16012 1.00000
Get direct link