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Fe3(H2Au)2

Alexandria ALEX

Alex-ID: agm007267453 · Space group: C2/c (#15)

Basic Information

Formula
Fe3(H2Au)2
Alex-ID
agm007267453
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
172.23
ų
Cell a
6.1891
Å
Cell b
6.1891
Å
Cell c
4.8381
Å
α angle
78.10
°
β angle
78.10
°
γ angle
100.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(H2Au)2
Fe
6.00 · 33.3%
H
8.00 · 44.4%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3102
eV/atom
Formation energy
0.2587
eV/atom
Corrected total energy
-85.1466
eV
Raw total energy
-85.1466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
8.3178
Total magnetisation
14.5418
μB

Additional Information

Prototype ID

A2B3C4_159_spg15

Decomposition

H6Au FeH Au

Computed at

2024-05-29 06:31:26.643619

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: agm007267453).

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 agm007267453
data_agm007267453
_cell_length_a     6.18908
_cell_length_b     6.18908
_cell_length_c     4.83805
_cell_angle_alpha  78.09846
_cell_angle_beta   78.09846
_cell_angle_gamma  100.82712
_cell_volume       172.22579
_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 0.96197 0.19173 0.44431 1.00000
  Fe2 Fe 0.80827 0.03803 0.05569 1.00000
  Fe3 Fe 0.03803 0.80827 0.55569 1.00000
  Fe4 Fe 0.19173 0.96197 0.94431 1.00000
  Fe5 Fe 0.65672 0.34328 0.75000 1.00000
  Fe6 Fe 0.34328 0.65672 0.25000 1.00000
  H1 H 0.91742 0.30061 0.76847 1.00000
  H2 H 0.69939 0.08258 0.73153 1.00000
  H3 H 0.08258 0.69939 0.23153 1.00000
  H4 H 0.30061 0.91742 0.26847 1.00000
  H5 H 0.22028 0.37822 0.39896 1.00000
  H6 H 0.62178 0.77972 0.10104 1.00000
  H7 H 0.77972 0.62178 0.60104 1.00000
  H8 H 0.37822 0.22028 0.89896 1.00000
  Au1 Au 0.19079 0.43656 0.85698 1.00000
  Au2 Au 0.56344 0.80921 0.64302 1.00000
  Au3 Au 0.80921 0.56344 0.14302 1.00000
  Au4 Au 0.43656 0.19079 0.35698 1.00000
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