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Na3CuPb5

Alexandria ALEX

Alex-ID: agm072837360 · Space group: P1 (#1)

Basic Information

Formula
Na3CuPb5
Alex-ID
agm072837360
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.83
ų
Cell a
6.1784
Å
Cell b
6.0874
Å
Cell c
8.1820
Å
α angle
102.98
°
β angle
104.34
°
γ angle
111.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CuPb5
Na
3.00 · 33.3%
Cu
1.00 · 11.1%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.0309
eV/atom
Corrected total energy
-26.9365
eV
Raw total energy
-26.9365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
3.2652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_872_spg1

Decomposition

NaPb3 Cu NaPb

Computed at

2024-09-24 16:08:58.753953

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: agm072837360).

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 agm072837360
data_agm072837360
_cell_length_a     6.17841
_cell_length_b     6.08744
_cell_length_c     8.18202
_cell_angle_alpha  102.97912
_cell_angle_beta   104.34495
_cell_angle_gamma  111.10962
_cell_volume       260.82501
_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 0.83928 0.39207 0.00465 1.00000
  Na2 Na 0.53427 0.04087 0.49281 1.00000
  Na3 Na 0.03820 0.55799 0.51015 1.00000
  Cu1 Cu 0.01132 0.97062 0.99496 1.00000
  Pb1 Pb 0.39673 0.82119 0.99931 1.00000
  Pb2 Pb 0.18825 0.19046 0.75973 1.00000
  Pb3 Pb 0.93960 0.96371 0.30449 1.00000
  Pb4 Pb 0.43027 0.42734 0.24155 1.00000
  Pb5 Pb 0.62210 0.63574 0.69234 1.00000
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