Navigation

HEAS Data Platform · Materials Science Database

Na5In(HgPb)2

Alexandria ALEX

Alex-ID: agm005143085 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na5In(HgPb)2
Alex-ID
agm005143085
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
571.07
ų
Cell a
4.8049
Å
Cell b
10.9019
Å
Cell c
10.9019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5In(HgPb)2
Na
10.00 · 50.0%
In
2.00 · 10.0%
Hg
4.00 · 20.0%
Pb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.0699
eV/atom
Corrected total energy
-36.4056
eV
Raw total energy
-36.4056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0846
eV
DOS at Fermi level
10.2660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

NaHg NaIn NaPb

Computed at

2022-07-15 01:23:37.652318

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: agm005143085).

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 agm005143085
data_agm005143085
_cell_length_a     4.80487
_cell_length_b     10.90194
_cell_length_c     10.90194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       571.07003
_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 0.50000 0.19329 0.08502 1.00000
  Na2 Na 0.50000 0.80671 0.91498 1.00000
  Na3 Na 0.50000 0.08502 0.80671 1.00000
  Na4 Na 0.50000 0.69329 0.41498 1.00000
  Na5 Na 0.50000 0.91498 0.19329 1.00000
  Na6 Na 0.50000 0.30671 0.58502 1.00000
  Na7 Na 0.50000 0.58502 0.69329 1.00000
  Na8 Na 0.50000 0.41498 0.30671 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.12899 0.62899 1.00000
  Hg2 Hg 0.00000 0.87101 0.37101 1.00000
  Hg3 Hg 0.00000 0.62899 0.87101 1.00000
  Hg4 Hg 0.00000 0.37101 0.12899 1.00000
  Pb1 Pb 0.00000 0.66733 0.16733 1.00000
  Pb2 Pb 0.00000 0.33267 0.83267 1.00000
  Pb3 Pb 0.00000 0.16733 0.33267 1.00000
  Pb4 Pb 0.00000 0.83267 0.66733 1.00000
Get direct link