CaAl2H4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm005231471 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaAl2H4Pb2(O2F3)2

Alex-ID

agm005231471

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

242.30

Å³

Cell a

5.5466

Cell b

6.4722

Cell c

7.6688

α angle

115.46

β angle

84.05

γ angle

102.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaAl2H4Pb2(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

0.1373

eV/atom

Formation energy

-2.5605

eV/atom

Corrected total energy

-106.8753

Raw total energy

-104.0661

Electronic Structure

Indirect band gap

1.0755

Direct band gap

1.2112

DOS at Fermi level

-0.0110

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E4F6_7_spg2

Decomposition

AlH2PbO2F3 H2O AlHO2 CaAlF5 CaF2 Pb

Computed at

2023-05-07 20:59:12.593531

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: agm005231471).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005231471
data_agm005231471
_cell_length_a     5.54660
_cell_length_b     6.47225
_cell_length_c     7.66876
_cell_angle_alpha  115.46337
_cell_angle_beta   84.05178
_cell_angle_gamma  102.87626
_cell_volume       242.29806
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.16181 0.18550 0.65785 1.00000
  Al2 Al 0.83819 0.81450 0.34215 1.00000
  H1 H 0.70541 0.15550 0.60654 1.00000
  H2 H 0.29459 0.84450 0.39346 1.00000
  H3 H 0.93632 0.25901 0.95612 1.00000
  H4 H 0.06368 0.74099 0.04388 1.00000
  Pb1 Pb 0.65818 0.80171 0.89719 1.00000
  Pb2 Pb 0.34182 0.19829 0.10281 1.00000
  O1 O 0.85409 0.13524 0.52107 1.00000
  O2 O 0.14591 0.86476 0.47893 1.00000
  O3 O 0.99619 0.12046 0.86139 1.00000
  O4 O 0.00381 0.87954 0.13861 1.00000
  F1 F 0.45798 0.22022 0.75577 1.00000
  F2 F 0.54202 0.77978 0.24423 1.00000
  F3 F 0.31490 0.28178 0.47156 1.00000
  F4 F 0.68510 0.71822 0.52844 1.00000
  F5 F 0.14145 0.50179 0.78974 1.00000
  F6 F 0.85855 0.49821 0.21026 1.00000

Get direct link