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Fe8Cu3Au8

Alexandria ALEX

Alex-ID: agm008487307 · Space group: P-1 (#2)

Basic Information

Formula
Fe8Cu3Au8
Alex-ID
agm008487307
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
281.02
ų
Cell a
5.8921
Å
Cell b
6.2992
Å
Cell c
8.4410
Å
α angle
105.83
°
β angle
97.62
°
γ angle
106.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe8Cu3Au8
Fe
8.00 · 42.1%
Cu
3.00 · 15.8%
Au
8.00 · 42.1%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
0.1524
eV/atom
Corrected total energy
-103.5038
eV
Raw total energy
-103.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
13.2194
Total magnetisation
22.8239
μB

Additional Information

Prototype ID

A3B8C8_21_spg2

Decomposition

Cu2Au5 CuAu6 Fe

Computed at

2024-07-09 10:19:37.834970

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: agm008487307).

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 agm008487307
data_agm008487307
_cell_length_a     5.89212
_cell_length_b     6.29917
_cell_length_c     8.44103
_cell_angle_alpha  105.82747
_cell_angle_beta   97.61887
_cell_angle_gamma  106.70996
_cell_volume       281.01647
_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 0.38987 0.97825 0.35773 1.00000
  Fe2 Fe 0.61013 0.02175 0.64227 1.00000
  Fe3 Fe 0.22651 0.69713 0.56723 1.00000
  Fe4 Fe 0.77349 0.30287 0.43277 1.00000
  Fe5 Fe 0.46871 0.76854 0.86071 1.00000
  Fe6 Fe 0.53129 0.23146 0.13929 1.00000
  Fe7 Fe 0.67023 0.49183 0.93196 1.00000
  Fe8 Fe 0.32977 0.50817 0.06804 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.15912 0.25274 0.29149 1.00000
  Cu3 Cu 0.84088 0.74726 0.70851 1.00000
  Au1 Au 0.87204 0.15792 0.96451 1.00000
  Au2 Au 0.12796 0.84208 0.03549 1.00000
  Au3 Au 0.43068 0.36923 0.60678 1.00000
  Au4 Au 0.56932 0.63077 0.39322 1.00000
  Au5 Au 0.98107 0.58131 0.25101 1.00000
  Au6 Au 0.01893 0.41869 0.74899 1.00000
  Au7 Au 0.27424 0.09758 0.81499 1.00000
  Au8 Au 0.72576 0.90242 0.18501 1.00000
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