ZnGa2H4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm006258604 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

ZnGa2H4Pb2(O2F3)2

Alex-ID

agm006258604

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

243.58

Å³

Cell a

5.9420

Cell b

5.8266

Cell c

7.7623

α angle

81.77

β angle

68.20

γ angle

78.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnGa2H4Pb2(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

0.1366

eV/atom

Formation energy

-1.9775

eV/atom

Corrected total energy

-93.6409

Raw total energy

-90.8318

Electronic Structure

Indirect band gap

0.5958

Direct band gap

0.7049

DOS at Fermi level

-0.2151

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E4F6_7_spg2

Decomposition

Zn(GaO2)2 Ga3Pb5F19 GaO PbF2 H2O Zn

Computed at

2024-04-22 07:29:01.676765

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: agm006258604).

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 agm006258604
data_agm006258604
_cell_length_a     5.94196
_cell_length_b     5.82656
_cell_length_c     7.76225
_cell_angle_alpha  81.76531
_cell_angle_beta   68.19677
_cell_angle_gamma  78.21133
_cell_volume       243.57961
_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
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.81554 0.15383 0.65461 1.00000
  Ga2 Ga 0.18446 0.84617 0.34539 1.00000
  H1 H 0.82066 0.70450 0.60440 1.00000
  H2 H 0.17934 0.29550 0.39560 1.00000
  H3 H 0.73977 0.93935 0.95816 1.00000
  H4 H 0.26023 0.06065 0.04184 1.00000
  Pb1 Pb 0.21387 0.65416 0.91104 1.00000
  Pb2 Pb 0.78613 0.34584 0.08896 1.00000
  O1 O 0.83455 0.85559 0.52353 1.00000
  O2 O 0.16545 0.14441 0.47647 1.00000
  O3 O 0.88746 0.99378 0.86582 1.00000
  O4 O 0.11254 0.00622 0.13418 1.00000
  F1 F 0.79300 0.45692 0.72993 1.00000
  F2 F 0.20700 0.54308 0.27007 1.00000
  F3 F 0.70395 0.28906 0.44373 1.00000
  F4 F 0.29605 0.71094 0.55627 1.00000
  F5 F 0.46314 0.13898 0.77251 1.00000
  F6 F 0.53686 0.86102 0.22749 1.00000

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