Navigation

HEAS Data Platform · Materials Science Database

Na2CuPbCl5

Alexandria ALEX

Alex-ID: agm005158205 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2CuPbCl5
Alex-ID
agm005158205
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
464.25
ų
Cell a
3.9896
Å
Cell b
9.4869
Å
Cell c
12.5463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuPbCl5
Na
4.00 · 22.2%
Cu
2.00 · 11.1%
Pb
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-1.5558
eV/atom
Corrected total energy
-61.5564
eV
Raw total energy
-61.5564
eV

Electronic Structure

Indirect band gap
2.0964
eV
Direct band gap
2.1091
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0599
μB

Additional Information

Prototype ID

ABC2D5_292_spg36

Decomposition

Cu3Cl4 NaPbCl3 NaCl Cu

Computed at

2023-01-25 18:15:47.069536

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: agm005158205).

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 agm005158205
data_agm005158205
_cell_length_a     3.98963
_cell_length_b     9.48685
_cell_length_c     12.54627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.13825
_cell_volume       464.24730
_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 0.89908 0.79817 0.84247 1.00000
  Na2 Na 0.07569 0.15139 0.65531 1.00000
  Na3 Na 0.10092 0.20183 0.34247 1.00000
  Na4 Na 0.92431 0.84861 0.15531 1.00000
  Cu1 Cu 0.56918 0.13837 0.92342 1.00000
  Cu2 Cu 0.43082 0.86163 0.42342 1.00000
  Pb1 Pb 0.79710 0.59419 0.53718 1.00000
  Pb2 Pb 0.20290 0.40581 0.03718 1.00000
  Cl1 Cl 0.35921 0.71843 0.01714 1.00000
  Cl2 Cl 0.68983 0.37967 0.86836 1.00000
  Cl3 Cl 0.50008 0.00016 0.76686 1.00000
  Cl4 Cl 0.31074 0.62147 0.70156 1.00000
  Cl5 Cl 0.95937 0.91873 0.51165 1.00000
  Cl6 Cl 0.64079 0.28157 0.51714 1.00000
  Cl7 Cl 0.31017 0.62033 0.36836 1.00000
  Cl8 Cl 0.49992 0.99984 0.26686 1.00000
  Cl9 Cl 0.68926 0.37853 0.20156 1.00000
  Cl10 Cl 0.04063 0.08127 0.01165 1.00000
Get direct link