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Na(CaPb4)2

Alexandria ALEX

Alex-ID: agm005991207 · Space group: C2/m (#12)

Basic Information

Formula
Na(CaPb4)2
Alex-ID
agm005991207
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.83
ų
Cell a
6.1360
Å
Cell b
6.7647
Å
Cell c
9.0952
Å
α angle
111.39
°
β angle
86.59
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(CaPb4)2
Na
1.00 · 9.1%
Ca
2.00 · 18.2%
Pb
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.1929
eV/atom
Corrected total energy
-37.1120
eV
Raw total energy
-37.1120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_805_spg12

Decomposition

NaPb3 CaPb3 NaPb

Computed at

2023-10-20 08:04:40

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: agm005991207).

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 agm005991207
data_agm005991207
_cell_length_a     6.13602
_cell_length_b     6.76475
_cell_length_c     9.09516
_cell_angle_alpha  111.38782
_cell_angle_beta   86.58601
_cell_angle_gamma  90.14149
_cell_volume       350.82943
_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 0.50000 0.00000 1.00000 1.00000
  Ca1 Ca 0.17750 0.66471 0.32859 1.00000
  Ca2 Ca 0.82250 0.33529 0.67141 1.00000
  Pb1 Pb 0.66841 0.91524 0.33020 1.00000
  Pb2 Pb 0.33050 0.58451 0.66913 1.00000
  Pb3 Pb 0.16940 0.16378 0.32631 1.00000
  Pb4 Pb 0.00068 0.25365 0.99883 1.00000
  Pb5 Pb 0.83060 0.83622 0.67369 1.00000
  Pb6 Pb 0.66950 0.41549 0.33087 1.00000
  Pb7 Pb 0.33159 0.08476 0.66980 1.00000
  Pb8 Pb 0.99933 0.74635 0.00117 1.00000
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