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Na4In5Pb3

Alexandria ALEX

Alex-ID: agm005701596 · Space group: C2/m (#12)

Basic Information

Formula
Na4In5Pb3
Alex-ID
agm005701596
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.59
ų
Cell a
5.8233
Å
Cell b
8.6406
Å
Cell c
8.6440
Å
α angle
100.83
°
β angle
70.32
°
γ angle
70.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4In5Pb3
Na
4.00 · 33.3%
In
5.00 · 41.7%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
0.0411
eV/atom
Corrected total energy
-29.7560
eV
Raw total energy
-29.7560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_50_spg12

Decomposition

NaIn2 NaPb3 NaPb

Computed at

2023-06-29 14:00:36.586664

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: agm005701596).

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 agm005701596
data_agm005701596
_cell_length_a     5.82328
_cell_length_b     8.64055
_cell_length_c     8.64402
_cell_angle_alpha  100.83154
_cell_angle_beta   70.32023
_cell_angle_gamma  70.30116
_cell_volume       362.58920
_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 0.99764 0.26569 0.73904 1.00000
  Na2 Na 0.17259 0.77141 0.88342 1.00000
  Na3 Na 0.82741 0.22859 0.11658 1.00000
  Na4 Na 0.00236 0.73431 0.26096 1.00000
  In1 In 0.64420 0.92380 0.78779 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.33884 0.35977 0.96255 1.00000
  In4 In 0.66116 0.64023 0.03745 1.00000
  In5 In 0.35580 0.07620 0.21221 1.00000
  Pb1 Pb 0.31710 0.87298 0.49282 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
  Pb3 Pb 0.68290 0.12702 0.50718 1.00000
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