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FeHg(H4Au)2

Alexandria ALEX

Alex-ID: agm007199717 · Space group: R-3 (#148)

Basic Information

Formula
FeHg(H4Au)2
Alex-ID
agm007199717
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
114.78
ų
Cell a
7.8913
Å
Cell b
7.8913
Å
Cell c
7.8913
Å
α angle
30.87
°
β angle
30.87
°
γ angle
30.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHg(H4Au)2
Fe
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3794
eV/atom
Formation energy
0.3290
eV/atom
Corrected total energy
-37.3487
eV
Raw total energy
-37.3487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
3.9500
Total magnetisation
1.2105
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

HgH4 FeH Au H6Au

Computed at

2024-01-28 13:15:02.300542

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: agm007199717).

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 agm007199717
data_agm007199717
_cell_length_a     7.89131
_cell_length_b     7.89131
_cell_length_c     7.89131
_cell_angle_alpha  30.87499
_cell_angle_beta   30.87499
_cell_angle_gamma  30.87499
_cell_volume       114.77873
_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 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  H1 H 0.80224 0.80224 0.80224 1.00000
  H2 H 0.26855 0.14553 0.74039 1.00000
  H3 H 0.19776 0.19776 0.19776 1.00000
  H4 H 0.14553 0.74039 0.26855 1.00000
  H5 H 0.85447 0.25961 0.73145 1.00000
  H6 H 0.74039 0.26855 0.14553 1.00000
  H7 H 0.25961 0.73145 0.85447 1.00000
  H8 H 0.73145 0.85447 0.25961 1.00000
  Au1 Au 0.72645 0.72645 0.72645 1.00000
  Au2 Au 0.27355 0.27355 0.27355 1.00000
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