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NaInPb5

Alexandria ALEX

Alex-ID: agm005752357 · Space group: C2/c (#15)

Basic Information

Formula
NaInPb5
Alex-ID
agm005752357
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
435.35
ų
Cell a
6.5300
Å
Cell b
9.2970
Å
Cell c
8.6530
Å
α angle
122.49
°
β angle
99.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInPb5
Na
2.00 · 14.3%
In
2.00 · 14.3%
Pb
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.0054
eV/atom
Corrected total energy
-45.3364
eV
Raw total energy
-45.3364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
5.7445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_383_spg15

Decomposition

NaPb3 Pb In

Computed at

2023-07-14 14:18:05.503807

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: agm005752357).

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 agm005752357
data_agm005752357
_cell_length_a     6.53004
_cell_length_b     9.29700
_cell_length_c     8.65301
_cell_angle_alpha  122.49405
_cell_angle_beta   99.02634
_cell_angle_gamma  90.00000
_cell_volume       435.34924
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  In1 In 0.75000 0.25685 0.50000 1.00000
  In2 In 0.25000 0.74315 0.50000 1.00000
  Pb1 Pb 0.49581 0.78180 0.87303 1.00000
  Pb2 Pb 0.34645 0.94944 0.29339 1.00000
  Pb3 Pb 0.99581 0.59123 0.87303 1.00000
  Pb4 Pb 0.75000 0.62107 0.50000 1.00000
  Pb5 Pb 0.15355 0.15605 0.70661 1.00000
  Pb6 Pb 0.84645 0.84395 0.29339 1.00000
  Pb7 Pb 0.25000 0.37893 0.50000 1.00000
  Pb8 Pb 0.00419 0.40877 0.12697 1.00000
  Pb9 Pb 0.65355 0.05056 0.70661 1.00000
  Pb10 Pb 0.50419 0.21820 0.12697 1.00000
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