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FeAsAu2

Alexandria ALEX

Alex-ID: agm002829442 · Space group: I-42d (#122)

Basic Information

Formula
FeAsAu2
Alex-ID
agm002829442
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
139.45
ų
Cell a
7.3313
Å
Cell b
7.3313
Å
Cell c
5.7970
Å
α angle
50.78
°
β angle
50.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAsAu2
As
2.00 · 25.0%
Au
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6224
eV/atom
Formation energy
0.5204
eV/atom
Corrected total energy
-35.1706
eV
Raw total energy
-35.1706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.0450
Total magnetisation
-0.1837
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

FeAs Au

Computed at

2016-03-15 15:06:33

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: agm002829442).

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 agm002829442
data_agm002829442
_cell_length_a     7.33126
_cell_length_b     7.33126
_cell_length_c     5.79698
_cell_angle_alpha  50.77745
_cell_angle_beta   50.77745
_cell_angle_gamma  90.00000
_cell_volume       139.44607
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.62221 0.12500 0.25000 1.00000
  Au2 Au 0.12779 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.37779 0.75000 1.00000
  Au4 Au 0.87500 0.87221 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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