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NaGa2Pb3

Alexandria ALEX

Alex-ID: agm032503267 · Space group: P4/mmm (#123)

Basic Information

Formula
NaGa2Pb3
Alex-ID
agm032503267
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
161.15
ų
Cell a
3.7584
Å
Cell b
3.7584
Å
Cell c
11.4081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGa2Pb3
Na
1.00 · 16.7%
Ga
2.00 · 33.3%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.0107
eV/atom
Corrected total energy
-18.5669
eV
Raw total energy
-18.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4614_spg10

Decomposition

NaPb3 NaGa4 Pb

Computed at

2025-04-14 03:54:41

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: agm032503267).

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 agm032503267
data_agm032503267
_cell_length_a     3.75839
_cell_length_b     3.75839
_cell_length_c     11.40810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.14505
_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 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.83563 1.00000
  Ga2 Ga 0.50000 0.50000 0.16437 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.68798 1.00000
  Pb3 Pb 0.00000 0.00000 0.31202 1.00000
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