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Na2GaPbI4

Alexandria ALEX

Alex-ID: agm004836633 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Na2GaPbI4
Alex-ID
agm004836633
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
301.14
ų
Cell a
6.7840
Å
Cell b
6.7840
Å
Cell c
8.1140
Å
α angle
114.72
°
β angle
114.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2GaPbI4
Na
2.00 · 25.0%
Ga
1.00 · 12.5%
Pb
1.00 · 12.5%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.6889
eV/atom
Corrected total energy
-21.0871
eV
Raw total energy
-21.0871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
2.2958
Total magnetisation
0.6426
μB

Additional Information

Prototype ID

ABC2D4_35_spg8

Decomposition

Na2PbI4 Ga

Computed at

2023-01-26 08:34:41.647367

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: agm004836633).

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 agm004836633
data_agm004836633
_cell_length_a     6.78398
_cell_length_b     6.78399
_cell_length_c     8.11397
_cell_angle_alpha  114.72221
_cell_angle_beta   114.71268
_cell_angle_gamma  89.99659
_cell_volume       301.14158
_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 0.25000 0.75000 0.50000 1.00000
  Na2 Na 1.00000 1.00000 1.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.75000 0.24999 0.50000 1.00000
  I1 I 0.00360 0.50359 0.00720 1.00000
  I2 I 0.49640 0.99643 0.99280 1.00000
  I3 I 0.75373 0.75371 0.50747 1.00000
  I4 I 0.24626 0.24627 0.49253 1.00000
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