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NaCoPb2

Alexandria ALEX

Alex-ID: agm002864583 · Space group: I-42d (#122)

Basic Information

Formula
NaCoPb2
Alex-ID
agm002864583
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
270.77
ų
Cell a
5.9941
Å
Cell b
5.9941
Å
Cell c
8.6465
Å
α angle
69.72
°
β angle
69.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCoPb2
Pb
4.00 · 50.0%
Na
2.00 · 25.0%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5635
eV/atom
Formation energy
0.4581
eV/atom
Corrected total energy
-28.0541
eV
Raw total energy
-28.0541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

NaPb3 Co NaPb

Computed at

2016-12-28 05:51:22

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: agm002864583).

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 agm002864583
data_agm002864583
_cell_length_a     5.99406
_cell_length_b     5.99406
_cell_length_c     8.64647
_cell_angle_alpha  69.71933
_cell_angle_beta   69.71933
_cell_angle_gamma  90.00000
_cell_volume       270.77276
_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 0.76950 0.12500 0.25000 1.00000
  Pb2 Pb 0.98050 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.23050 0.75000 1.00000
  Pb4 Pb 0.87500 0.01950 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
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