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Na2Mg4Pb3

Alexandria ALEX

Alex-ID: agm005643174 · Space group: C2/m (#12)

Basic Information

Formula
Na2Mg4Pb3
Alex-ID
agm005643174
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.90
ų
Cell a
5.1720
Å
Cell b
5.1813
Å
Cell c
11.2617
Å
α angle
81.87
°
β angle
85.50
°
γ angle
121.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg4Pb3
Na
2.00 · 22.2%
Mg
4.00 · 44.4%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.0657
eV/atom
Corrected total energy
-20.7325
eV
Raw total energy
-20.7325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
2.5247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1180_spg12

Decomposition

Mg2Pb NaMgPb

Computed at

2023-06-30 20:41:31.702785

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: agm005643174).

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 agm005643174
data_agm005643174
_cell_length_a     5.17203
_cell_length_b     5.18128
_cell_length_c     11.26173
_cell_angle_alpha  81.86619
_cell_angle_beta   85.49781
_cell_angle_gamma  121.37419
_cell_volume       250.90353
_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 0.21993 0.54572 0.23686 1.00000
  Na2 Na 0.78007 0.45428 0.76314 1.00000
  Mg1 Mg 0.63151 0.29001 0.08036 1.00000
  Mg2 Mg 0.19344 0.21002 0.59335 1.00000
  Mg3 Mg 0.80656 0.78998 0.40665 1.00000
  Mg4 Mg 0.36849 0.70999 0.91964 1.00000
  Pb1 Pb 0.50791 0.84995 0.63830 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.49209 0.15005 0.36170 1.00000
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