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Fe2AuCl8

Alexandria ALEX

Alex-ID: agm033729671 · Space group: P-1 (#2)

Basic Information

Formula
Fe2AuCl8
Alex-ID
agm033729671
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
431.31
ų
Cell a
6.2471
Å
Cell b
6.9769
Å
Cell c
10.8458
Å
α angle
84.70
°
β angle
80.02
°
γ angle
67.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2AuCl8
Fe
2.00 · 18.2%
Au
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0300
eV/atom
Corrected total energy
-41.5638
eV
Raw total energy
-41.5638
eV

Electronic Structure

Indirect band gap
0.5556
eV
Direct band gap
0.5572
eV
DOS at Fermi level
-0.2287
Total magnetisation
9.0059
μB

Additional Information

Prototype ID

AB2C8_417_spg12

Decomposition

Fe2AuCl8

Computed at

2025-04-29 07:02:20.876973

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: agm033729671).

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 agm033729671
data_agm033729671
_cell_length_a     6.24707
_cell_length_b     6.97686
_cell_length_c     10.84580
_cell_angle_alpha  84.69595
_cell_angle_beta   80.02114
_cell_angle_gamma  67.94797
_cell_volume       431.30863
_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 0.52079 0.88317 0.22803 1.00000
  Fe2 Fe 0.47922 0.11682 0.77197 1.00000
  Au1 Au 0.99999 0.00004 0.99999 1.00000
  Cl1 Cl 0.47662 0.19723 0.25824 1.00000
  Cl2 Cl 0.19118 0.85360 0.18693 1.00000
  Cl3 Cl 0.78758 0.76921 0.04904 1.00000
  Cl4 Cl 0.52337 0.80273 0.74183 1.00000
  Cl5 Cl 0.80882 0.14645 0.81305 1.00000
  Cl6 Cl 0.21241 0.23087 0.95094 1.00000
  Cl7 Cl 0.63076 0.66774 0.37872 1.00000
  Cl8 Cl 0.36926 0.33215 0.62124 1.00000
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