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Na7(InPb)2

Alexandria ALEX

Alex-ID: agm003321187 · Space group: Imm2 (#44)

Basic Information

Formula
Na7(InPb)2
Alex-ID
agm003321187
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
325.79
ų
Cell a
5.3335
Å
Cell b
8.7063
Å
Cell c
8.7063
Å
α angle
59.45
°
β angle
72.16
°
γ angle
72.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7(InPb)2
Na
7.00 · 63.6%
In
2.00 · 18.2%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.0999
eV/atom
Corrected total energy
-23.2883
eV
Raw total energy
-23.2883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_230_spg44

Decomposition

Na5Pb2 NaIn

Computed at

2022-01-22 11:34:47.736414

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: agm003321187).

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 agm003321187
data_agm003321187
_cell_length_a     5.33352
_cell_length_b     8.70632
_cell_length_c     8.70632
_cell_angle_alpha  59.45293
_cell_angle_beta   72.16350
_cell_angle_gamma  72.16350
_cell_volume       325.79487
_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 0.84891 0.05860 0.24358 1.00000
  Na2 Na 0.85389 0.47683 0.81539 1.00000
  Na3 Na 0.50000 0.93254 0.06746 1.00000
  Na4 Na 0.65181 0.46741 0.22898 1.00000
  Na5 Na 0.34819 0.77102 0.53259 1.00000
  Na6 Na 0.15109 0.75642 0.94140 1.00000
  Na7 Na 0.14611 0.18461 0.52317 1.00000
  In1 In 0.00000 0.61443 0.38557 1.00000
  In2 In 0.50000 0.33446 0.66554 1.00000
  Pb1 Pb 0.69187 0.93691 0.67935 1.00000
  Pb2 Pb 0.30813 0.32065 0.06309 1.00000
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