CaAl2H4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm005291092 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaAl2H4Pb2(O2F3)2

Alex-ID

agm005291092

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

279.44

Å³

Cell a

9.2150

Cell b

7.9928

Cell c

5.1245

α angle

80.35

β angle

119.44

γ angle

121.14

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

0.1350

eV/atom

Formation energy

-2.5629

eV/atom

Corrected total energy

-106.9190

Raw total energy

-104.1099

Electronic Structure

Indirect band gap

0.6802

Direct band gap

0.7315

DOS at Fermi level

-0.2875

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E4F6_1_spg2

Decomposition

AlH2PbO2F3 H2O AlHO2 CaAlF5 CaF2 Pb

Computed at

2024-10-05 02:46:55

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: agm005291092).

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 agm005291092
data_agm005291092
_cell_length_a     9.21495
_cell_length_b     7.99276
_cell_length_c     5.12451
_cell_angle_alpha  80.34667
_cell_angle_beta   119.43906
_cell_angle_gamma  121.13975
_cell_volume       279.43750
_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 0.49623 0.99749 0.99350 1.00000
  Al1 Al 0.19136 0.64363 0.21927 1.00000
  Al2 Al 0.80091 0.35149 0.76748 1.00000
  H1 H 0.12320 0.45597 0.77308 1.00000
  H2 H 0.86903 0.53919 0.21359 1.00000
  H3 H 0.13924 0.76706 0.73774 1.00000
  H4 H 0.85322 0.22820 0.24913 1.00000
  Pb1 Pb 0.90270 0.87290 0.69703 1.00000
  Pb2 Pb 0.08975 0.12235 0.29002 1.00000
  O1 O 0.06755 0.44560 0.90052 1.00000
  O2 O 0.92472 0.54960 0.08619 1.00000
  O3 O 0.17849 0.83647 0.92223 1.00000
  O4 O 0.81395 0.15873 0.06469 1.00000
  F1 F 0.28118 0.82676 0.51155 1.00000
  F2 F 0.71119 0.16827 0.47538 1.00000
  F3 F 0.20309 0.46703 0.49713 1.00000
  F4 F 0.78898 0.52800 0.48954 1.00000
  F5 F 0.43203 0.73541 0.26867 1.00000
  F6 F 0.56025 0.25954 0.71827 1.00000

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