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NaInPb4

Alexandria ALEX

Alex-ID: agm003736699 · Space group: P2_1/m (#11)

Basic Information

Formula
NaInPb4
Alex-ID
agm003736699
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
366.91
ų
Cell a
6.2809
Å
Cell b
9.8206
Å
Cell c
6.9563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInPb4
Na
2.00 · 16.7%
In
2.00 · 16.7%
Pb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.0087
eV/atom
Corrected total energy
-37.9489
eV
Raw total energy
-37.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.1406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1201_spg11

Decomposition

NaPb3 Pb In

Computed at

2022-04-18 19:37:55.937422

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: agm003736699).

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 agm003736699
data_agm003736699
_cell_length_a     6.28090
_cell_length_b     9.82062
_cell_length_c     6.95629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.22803
_cell_volume       366.91089
_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 0.99521 0.00798 0.75000 1.00000
  Na2 Na 0.00479 0.99202 0.25000 1.00000
  In1 In 0.53562 0.34667 0.75000 1.00000
  In2 In 0.46438 0.65333 0.25000 1.00000
  Pb1 Pb 0.47073 0.65744 0.75000 1.00000
  Pb2 Pb 0.52927 0.34256 0.25000 1.00000
  Pb3 Pb 0.48723 0.00101 0.75000 1.00000
  Pb4 Pb 0.51277 0.99899 0.25000 1.00000
  Pb5 Pb 0.99850 0.67785 0.00048 1.00000
  Pb6 Pb 0.00150 0.32215 0.50048 1.00000
  Pb7 Pb 0.99850 0.67785 0.49952 1.00000
  Pb8 Pb 0.00150 0.32215 0.99952 1.00000
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