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NaAcPbI6

Alexandria ALEX

Alex-ID: agm005102467 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NaAcPbI6
Alex-ID
agm005102467
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
866.75
ų
Cell a
7.7031
Å
Cell b
7.7031
Å
Cell c
14.6071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAcPbI6
Na
2.00 · 11.1%
Ac
2.00 · 11.1%
Pb
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-1.1548
eV/atom
Corrected total energy
-57.6603
eV
Raw total energy
-57.6603
eV

Electronic Structure

Indirect band gap
2.9637
eV
Direct band gap
3.1023
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Na2PbI4 AcI3 PbI2

Computed at

2022-08-09 05:07:21.064806

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: agm005102467).

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 agm005102467
data_agm005102467
_cell_length_a     7.70311
_cell_length_b     7.70311
_cell_length_c     14.60705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       866.75218
_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 0.49984 1.00000
  Na2 Na 0.00000 0.00000 0.99984 1.00000
  Ac1 Ac 0.50000 0.50000 0.83286 1.00000
  Ac2 Ac 0.00000 0.00000 0.33286 1.00000
  Pb1 Pb 0.50000 0.50000 0.16612 1.00000
  Pb2 Pb 0.00000 0.00000 0.66612 1.00000
  I1 I 0.19880 0.80120 0.50086 1.00000
  I2 I 0.80120 0.19880 0.50086 1.00000
  I3 I 0.30120 0.30120 0.00086 1.00000
  I4 I 0.69880 0.69880 0.00086 1.00000
  I5 I 0.19922 0.80078 0.16465 1.00000
  I6 I 0.80078 0.19922 0.16465 1.00000
  I7 I 0.30078 0.30078 0.66465 1.00000
  I8 I 0.69922 0.69922 0.66465 1.00000
  I9 I 0.80182 0.19818 0.83508 1.00000
  I10 I 0.19818 0.80182 0.83508 1.00000
  I11 I 0.69818 0.69818 0.33508 1.00000
  I12 I 0.30182 0.30182 0.33508 1.00000
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