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FeH2AuO6

Alexandria ALEX

Alex-ID: agm007488162 · Space group: P-1 (#2)

Basic Information

Formula
FeH2AuO6
Alex-ID
agm007488162
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.47
ų
Cell a
5.1662
Å
Cell b
5.4308
Å
Cell c
4.8816
Å
α angle
88.01
°
β angle
100.06
°
γ angle
113.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH2AuO6
Fe
1.00 · 10.0%
H
2.00 · 20.0%
Au
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-0.8676
eV/atom
Corrected total energy
-56.6445
eV
Raw total energy
-49.6977
eV

Electronic Structure

Indirect band gap
0.2994
eV
Direct band gap
0.3718
eV
DOS at Fermi level
0.3901
Total magnetisation
2.9963
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

FeHO2 Au2O3 Fe(H3O4)2 AuO4

Computed at

2024-05-29 06:24:26.400262

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: agm007488162).

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 agm007488162
data_agm007488162
_cell_length_a     5.16616
_cell_length_b     5.43084
_cell_length_c     4.88159
_cell_angle_alpha  88.00646
_cell_angle_beta   100.05543
_cell_angle_gamma  113.61358
_cell_volume       123.47110
_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 0.00000 0.50000 0.00000 1.00000
  H1 H 0.72778 0.84262 0.87841 1.00000
  H2 H 0.27222 0.15738 0.12159 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  O1 O 0.32860 0.82475 0.17113 1.00000
  O2 O 0.67140 0.17525 0.82887 1.00000
  O3 O 0.83221 0.26204 0.61356 1.00000
  O4 O 0.81368 0.74078 0.78899 1.00000
  O5 O 0.18632 0.25922 0.21101 1.00000
  O6 O 0.16779 0.73796 0.38644 1.00000
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