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Na2In5Pb12

Alexandria ALEX

Alex-ID: agm005643757 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Na2In5Pb12
Alex-ID
agm005643757
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
580.12
ų
Cell a
5.1275
Å
Cell b
12.6138
Å
Cell c
12.6137
Å
α angle
46.80
°
β angle
78.36
°
γ angle
78.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In5Pb12
Na
2.00 · 10.5%
In
5.00 · 26.3%
Pb
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-60.7374
eV
Raw total energy
-60.7374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_302_spg71

Decomposition

NaPb3 Pb In

Computed at

2023-06-26 03:14:32.051926

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: agm005643757).

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 agm005643757
data_agm005643757
_cell_length_a     5.12752
_cell_length_b     12.61385
_cell_length_c     12.61374
_cell_angle_alpha  46.79564
_cell_angle_beta   78.35989
_cell_angle_gamma  78.35851
_cell_volume       580.12064
_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 0.24689 0.75311 1.00000
  Na2 Na 1.00000 0.75311 0.24689 1.00000
  In1 In 0.30358 0.19652 0.19652 1.00000
  In2 In 0.70304 0.29841 0.29841 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.29696 0.70159 0.70159 1.00000
  In5 In 0.69642 0.80348 0.80348 1.00000
  Pb1 Pb 0.09904 0.90152 0.90152 1.00000
  Pb2 Pb 0.19853 0.54602 0.05808 1.00000
  Pb3 Pb 0.19853 0.05808 0.54602 1.00000
  Pb4 Pb 0.59701 0.64206 0.16845 1.00000
  Pb5 Pb 0.59701 0.16845 0.64206 1.00000
  Pb6 Pb 0.09412 0.40664 0.40664 1.00000
  Pb7 Pb 0.90588 0.59336 0.59336 1.00000
  Pb8 Pb 0.40299 0.35794 0.83155 1.00000
  Pb9 Pb 0.40299 0.83155 0.35794 1.00000
  Pb10 Pb 0.80147 0.45398 0.94192 1.00000
  Pb11 Pb 0.80147 0.94192 0.45398 1.00000
  Pb12 Pb 0.90096 0.09848 0.09848 1.00000
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