MgAl2H4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm005264818 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

MgAl2H4Pb2(O2F3)2

Alex-ID

agm005264818

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

244.03

Å³

Cell a

5.3242

Cell b

5.5294

Cell c

9.7621

α angle

110.43

β angle

99.87

γ angle

107.60

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

0.1005

eV/atom

Formation energy

-2.5335

eV/atom

Corrected total energy

-105.9547

Raw total energy

-103.1455

Electronic Structure

Indirect band gap

0.8651

Direct band gap

0.9217

DOS at Fermi level

-0.0715

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E4F6_10_spg2

Decomposition

AlHO2 AlH2PbO2F3 H2O MgF2 AlF3 Pb

Computed at

2023-05-08 01:27:22.973947

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: agm005264818).

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 agm005264818
data_agm005264818
_cell_length_a     5.32420
_cell_length_b     5.52938
_cell_length_c     9.76209
_cell_angle_alpha  110.43463
_cell_angle_beta   99.87403
_cell_angle_gamma  107.60213
_cell_volume       244.03497
_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 0.50354 0.00239 0.50699 1.00000
  Al1 Al 0.12841 0.24460 0.66214 1.00000
  Al2 Al 0.87815 0.75984 0.35153 1.00000
  H1 H 0.90207 0.24933 0.40000 1.00000
  H2 H 0.10430 0.75504 0.61359 1.00000
  H3 H 0.76918 0.97653 0.74986 1.00000
  H4 H 0.23742 0.02701 0.26342 1.00000
  Pb1 Pb 0.85086 0.63946 0.92615 1.00000
  Pb2 Pb 0.15571 0.36548 0.08747 1.00000
  O1 O 0.88235 0.13254 0.45766 1.00000
  O2 O 0.12425 0.87190 0.55598 1.00000
  O3 O 0.79648 0.11596 0.70812 1.00000
  O4 O 0.21023 0.88833 0.30566 1.00000
  F1 F 0.34114 0.30288 0.84937 1.00000
  F2 F 0.66543 0.70153 0.16427 1.00000
  F3 F 0.44433 0.36378 0.61170 1.00000
  F4 F 0.56243 0.64082 0.40212 1.00000
  F5 F 0.12849 0.59582 0.73448 1.00000
  F6 F 0.87772 0.40842 0.27913 1.00000

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