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FeH6Au

Alexandria ALEX

Alex-ID: agm079974007 · Space group: Cm (#8)

Basic Information

Formula
FeH6Au
Alex-ID
agm079974007
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
71.21
ų
Cell a
2.8190
Å
Cell b
5.0745
Å
Cell c
5.5974
Å
α angle
69.73
°
β angle
75.96
°
γ angle
73.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH6Au
Fe
1.00 · 12.5%
H
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
0.0833
eV/atom
Corrected total energy
-30.5119
eV
Raw total energy
-30.5119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1079
eV
DOS at Fermi level
2.1410
Total magnetisation
0.1650
μB

Additional Information

Prototype ID

ABC6_2195_spg44

Decomposition

H6Au FeH Au

Computed at

2025-06-26 19:45:57

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: agm079974007).

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 agm079974007
data_agm079974007
_cell_length_a     2.81904
_cell_length_b     5.07450
_cell_length_c     5.59735
_cell_angle_alpha  69.73372
_cell_angle_beta   75.95566
_cell_angle_gamma  73.89359
_cell_volume       71.20531
_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 0.50047 0.25790 0.24188 1.00000
  H1 H 0.99085 0.09127 0.43478 1.00000
  H2 H 0.97959 0.41639 0.12102 1.00000
  H3 H 0.64352 0.25755 0.94570 1.00000
  H4 H 0.43216 0.56172 0.06839 1.00000
  H5 H 0.69196 0.07598 0.03351 1.00000
  H6 H 0.32617 0.35217 0.50572 1.00000
  Au1 Au 0.18529 0.73702 0.39901 1.00000
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