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Na5Mg2Pb5

Alexandria ALEX

Alex-ID: agm005654706 · Space group: R-3m (#166)

Basic Information

Formula
Na5Mg2Pb5
Alex-ID
agm005654706
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
342.09
ų
Cell a
5.3673
Å
Cell b
5.3587
Å
Cell c
14.0751
Å
α angle
89.61
°
β angle
79.01
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Mg2Pb5
Na
5.00 · 41.7%
Mg
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.1170
eV/atom
Corrected total energy
-29.7299
eV
Raw total energy
-29.7299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_164_spg12

Decomposition

NaMgPb NaPb

Computed at

2023-06-19 04:19:13.858524

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: agm005654706).

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 agm005654706
data_agm005654706
_cell_length_a     5.36734
_cell_length_b     5.35868
_cell_length_c     14.07511
_cell_angle_alpha  89.61029
_cell_angle_beta   79.00831
_cell_angle_gamma  59.94643
_cell_volume       342.09325
_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 0.50000 0.50000 1.00000
  Na2 Na 0.61577 0.69218 0.07627 1.00000
  Na3 Na 0.45126 0.77351 0.32396 1.00000
  Na4 Na 0.54874 0.22649 0.67604 1.00000
  Na5 Na 0.38423 0.30782 0.92373 1.00000
  Mg1 Mg 0.14494 0.92830 0.78181 1.00000
  Mg2 Mg 0.85506 0.07170 0.21819 1.00000
  Pb1 Pb 0.70573 0.14796 0.44059 1.00000
  Pb2 Pb 0.79213 0.60427 0.81147 1.00000
  Pb3 Pb 0.20787 0.39573 0.18853 1.00000
  Pb4 Pb 0.29427 0.85204 0.55941 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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