Fe2CoH4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm006258554 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Fe2CoH4Pb2(O2F3)2

Alex-ID

agm006258554

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

242.13

Å³

Cell a

5.3344

Cell b

6.0042

Cell c

8.2841

α angle

108.35

β angle

105.51

γ angle

88.67

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe2CoH4Pb2(O2F3)2

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

2.00 · 10.5%

4.00 · 21.1%

6.00 · 31.6%

Energy & Stability

Energy above hull

0.0284

eV/atom

Formation energy

-2.0070

eV/atom

Corrected total energy

-110.9143

Raw total energy

-100.7652

Electronic Structure

Indirect band gap

2.5850

Direct band gap

2.5890

DOS at Fermi level

0.0000

Total magnetisation

-5.0000

μB

Additional Information

Prototype ID

AB2C2D4E4F6_5_spg2

Decomposition

Fe3H4Pb2(O2F3)2 CoO CoHOF H2O PbF2

Computed at

2024-02-23 04:35:57

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: agm006258554).

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 agm006258554
data_agm006258554
_cell_length_a     5.33435
_cell_length_b     6.00420
_cell_length_c     8.28406
_cell_angle_alpha  108.34648
_cell_angle_beta   105.50734
_cell_angle_gamma  88.67456
_cell_volume       242.13109
_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
  Fe1 Fe 0.14833 0.16519 0.68493 1.00000
  Fe2 Fe 0.85167 0.83481 0.31507 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  H1 H 0.65689 0.21402 0.50705 1.00000
  H2 H 0.34311 0.78598 0.49295 1.00000
  H3 H 0.82189 0.22185 0.88684 1.00000
  H4 H 0.17811 0.77815 0.11316 1.00000
  Pb1 Pb 0.70714 0.78055 0.84395 1.00000
  Pb2 Pb 0.29286 0.21945 0.15605 1.00000
  O1 O 0.82141 0.18596 0.47317 1.00000
  O2 O 0.17859 0.81404 0.52683 1.00000
  O3 O 0.96486 0.11873 0.86929 1.00000
  O4 O 0.03514 0.88127 0.13071 1.00000
  F1 F 0.47708 0.16935 0.88663 1.00000
  F2 F 0.52292 0.83065 0.11337 1.00000
  F3 F 0.33223 0.29683 0.52414 1.00000
  F4 F 0.66777 0.70317 0.47586 1.00000
  F5 F 0.07129 0.55173 0.76993 1.00000
  F6 F 0.92871 0.44827 0.23007 1.00000

Get direct link