NaAl2H4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm006258342 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaAl2H4Pb2(O2F3)2

Alex-ID

agm006258342

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

234.62

Å³

Cell a

5.0307

Cell b

5.7071

Cell c

9.0464

α angle

108.28

β angle

105.38

γ angle

76.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaAl2H4Pb2(O2F3)2

1.00 · 5.3%

2.00 · 10.5%

4.00 · 21.1%

2.00 · 10.5%

4.00 · 21.1%

6.00 · 31.6%

Energy & Stability

Energy above hull

0.0722

eV/atom

Formation energy

-2.4934

eV/atom

Corrected total energy

-104.9172

Raw total energy

-102.1081

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

1.0622

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E4F6_26_spg2

Decomposition

AlHO2 AlH2PbO2F3 PbF2 H2O Na3AlF6 Pb

Computed at

2024-04-22 09:13:55.681589

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: agm006258342).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006258342
data_agm006258342
_cell_length_a     5.03070
_cell_length_b     5.70710
_cell_length_c     9.04644
_cell_angle_alpha  108.27668
_cell_angle_beta   105.38377
_cell_angle_gamma  76.57740
_cell_volume       234.62318
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.12714 0.56685 0.67063 1.00000
  Al2 Al 0.87286 0.43315 0.32937 1.00000
  H1 H 0.62787 0.70985 0.55978 1.00000
  H2 H 0.37213 0.29015 0.44022 1.00000
  H3 H 0.76078 0.38306 0.72476 1.00000
  H4 H 0.23922 0.61694 0.27524 1.00000
  Pb1 Pb 0.77124 0.76559 0.04213 1.00000
  Pb2 Pb 0.22876 0.23441 0.95787 1.00000
  O1 O 0.80516 0.67369 0.52396 1.00000
  O2 O 0.19484 0.32631 0.47604 1.00000
  O3 O 0.95737 0.34152 0.71608 1.00000
  O4 O 0.04263 0.65848 0.28392 1.00000
  F1 F 0.44561 0.44589 0.80696 1.00000
  F2 F 0.55439 0.55411 0.19304 1.00000
  F3 F 0.33465 0.77674 0.65267 1.00000
  F4 F 0.66535 0.22326 0.34733 1.00000
  F5 F 0.01822 0.82854 0.84284 1.00000
  F6 F 0.98178 0.17146 0.15716 1.00000

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