MgAl2H4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm005232610 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

MgAl2H4Pb2(O2F3)2

Alex-ID

agm005232610

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

254.95

Å³

Cell a

4.7945

Cell b

7.7701

Cell c

7.6824

α angle

113.72

β angle

97.15

γ angle

97.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgAl2H4Pb2(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

0.2007

eV/atom

Formation energy

-2.4333

eV/atom

Corrected total energy

-104.0501

Raw total energy

-101.2410

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0776

DOS at Fermi level

2.6530

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E4F6_6_spg2

Decomposition

AlHO2 AlH2PbO2F3 H2O MgF2 AlF3 Pb

Computed at

2023-05-07 20:57:35.978224

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: agm005232610).

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 agm005232610
data_agm005232610
_cell_length_a     4.79446
_cell_length_b     7.77013
_cell_length_c     7.68236
_cell_angle_alpha  113.71822
_cell_angle_beta   97.14724
_cell_angle_gamma  97.35154
_cell_volume       254.94580
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.14873 0.15754 0.67562 1.00000
  Al2 Al 0.85127 0.84246 0.32438 1.00000
  H1 H 0.65299 0.15322 0.50027 1.00000
  H2 H 0.34701 0.84678 0.49973 1.00000
  H3 H 0.76764 0.10851 0.83811 1.00000
  H4 H 0.23236 0.89149 0.16189 1.00000
  Pb1 Pb 0.91223 0.74322 0.76988 1.00000
  Pb2 Pb 0.08777 0.25678 0.23012 1.00000
  O1 O 0.82513 0.09514 0.48356 1.00000
  O2 O 0.17487 0.90486 0.51644 1.00000
  O3 O 0.96121 0.07829 0.84518 1.00000
  O4 O 0.03879 0.92171 0.15482 1.00000
  F1 F 0.49194 0.22485 0.85422 1.00000
  F2 F 0.50806 0.77515 0.14578 1.00000
  F3 F 0.36679 0.25773 0.54270 1.00000
  F4 F 0.63321 0.74227 0.45730 1.00000
  F5 F 0.11951 0.41042 0.83103 1.00000
  F6 F 0.88049 0.58958 0.16897 1.00000

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