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Na3MgPb2

Alexandria ALEX

Alex-ID: agm005882867 · Space group: Cmmm (#65)

Basic Information

Formula
Na3MgPb2
Alex-ID
agm005882867
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.50
ų
Cell a
5.0235
Å
Cell b
5.3263
Å
Cell c
6.8374
Å
α angle
112.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgPb2
Na
3.00 · 50.0%
Mg
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.1059
eV/atom
Corrected total energy
-13.6040
eV
Raw total energy
-13.6040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2767_spg65

Decomposition

Na5Pb2 NaMgPb NaPb

Computed at

2023-08-22 21:51:25.736202

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: agm005882867).

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 agm005882867
data_agm005882867
_cell_length_a     5.02354
_cell_length_b     5.32626
_cell_length_c     6.83740
_cell_angle_alpha  112.92306
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.49879
_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 0.67426 0.34852 1.00000
  Na2 Na 0.00000 0.32574 0.65148 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.84534 0.69067 1.00000
  Pb2 Pb 0.50000 0.15466 0.30933 1.00000
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