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AlFe4Hg2O2F

Alexandria ALEX

Alex-ID: agm005267302 · Space group: I4cm (#108)

Alexandria Database API

Basic Information

Formula
AlFe4Hg2O2F
Alex-ID
agm005267302
Elements
5
Sites
20
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
360.99
ų
Cell a
7.7757
Å
Cell b
7.7757
Å
Cell c
7.7757
Å
α angle
111.17
°
β angle
111.17
°
γ angle
106.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe4Hg2O2F
Al
2.00 · 10.0%
Fe
8.00 · 40.0%
Hg
4.00 · 20.0%
O
4.00 · 20.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
1.0130
eV/atom
Formation energy
-0.4336
eV/atom
Corrected total energy
-107.9827
eV
Raw total energy
-83.3095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7761
Total magnetisation
29.7811
μB

Additional Information

Prototype ID

ABC2D2E4_36_spg108

Decomposition

Al2FeO4 FeF2 Hg Fe

Computed at

2023-05-08 14:02:43.345699

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: agm005267302).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005267302
data_agm005267302
_cell_length_a     7.77570
_cell_length_b     7.77570
_cell_length_c     7.77570
_cell_angle_alpha  111.16703
_cell_angle_beta   111.16703
_cell_angle_gamma  106.13038
_cell_volume       360.99036
_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
  Al1 Al 0.62456 0.62456 0.00000 1.00000
  Al2 Al 0.12456 0.12456 0.00000 1.00000
  Fe1 Fe 0.77855 0.54763 0.72471 1.00000
  Fe2 Fe 0.82292 0.05384 0.27529 1.00000
  Fe3 Fe 0.54763 0.82292 0.76908 1.00000
  Fe4 Fe 0.27855 0.55384 0.23092 1.00000
  Fe5 Fe 0.05384 0.77855 0.23092 1.00000
  Fe6 Fe 0.32292 0.04763 0.76908 1.00000
  Fe7 Fe 0.04763 0.27855 0.72471 1.00000
  Fe8 Fe 0.55384 0.32292 0.27529 1.00000
  Hg1 Hg 0.29999 0.34725 0.50000 1.00000
  Hg2 Hg 0.84725 0.79999 0.50000 1.00000
  Hg3 Hg 0.34725 0.84725 0.04726 1.00000
  Hg4 Hg 0.79999 0.29999 0.95274 1.00000
  O1 O 0.50892 0.76793 0.50000 1.00000
  O2 O 0.26793 0.00892 0.50000 1.00000
  O3 O 0.76793 0.26793 0.25902 1.00000
  O4 O 0.00892 0.50892 0.74098 1.00000
  F1 F 0.93451 0.93451 0.00000 1.00000
  F2 F 0.43451 0.43451 0.00000 1.00000
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