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Na3(MgPb)4

Alexandria ALEX

Alex-ID: agm003379073 · Space group: Immm (#71)

Basic Information

Formula
Na3(MgPb)4
Alex-ID
agm003379073
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
314.75
ų
Cell a
4.7730
Å
Cell b
8.2246
Å
Cell c
9.3217
Å
α angle
116.18
°
β angle
104.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(MgPb)4
Na
3.00 · 27.3%
Mg
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.0973
eV/atom
Corrected total energy
-26.2389
eV
Raw total energy
-26.2389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

NaMgPb MgPb

Computed at

2022-02-09 04:37:33.912603

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: agm003379073).

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 agm003379073
data_agm003379073
_cell_length_a     4.77297
_cell_length_b     8.22457
_cell_length_c     9.32172
_cell_angle_alpha  116.17731
_cell_angle_beta   104.83364
_cell_angle_gamma  90.00000
_cell_volume       314.75174
_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 0.11913 0.11913 0.23826 1.00000
  Na2 Na 0.88087 0.88087 0.76174 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.32494 0.12463 0.64987 1.00000
  Mg2 Mg 0.67506 0.47476 0.35013 1.00000
  Mg3 Mg 0.67506 0.87537 0.35013 1.00000
  Mg4 Mg 0.32494 0.52524 0.64987 1.00000
  Pb1 Pb 0.21676 0.71676 0.43351 1.00000
  Pb2 Pb 0.78324 0.28324 0.56649 1.00000
  Pb3 Pb 0.50000 0.81078 0.00000 1.00000
  Pb4 Pb 0.50000 0.18922 0.00000 1.00000
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