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Fe2AsAu

Alexandria ALEX

Alex-ID: agm002828641 · Space group: I-42d (#122)

Basic Information

Formula
Fe2AsAu
Alex-ID
agm002828641
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
130.26
ų
Cell a
3.8325
Å
Cell b
3.8325
Å
Cell c
9.2733
Å
α angle
78.07
°
β angle
78.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2AsAu
As
2.00 · 25.0%
Au
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5038
eV/atom
Formation energy
0.4019
eV/atom
Corrected total energy
-46.4897
eV
Raw total energy
-46.4897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.1197
Total magnetisation
11.0218
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

FeAs Fe Au

Computed at

2017-02-20 11:32:26

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: agm002828641).

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 agm002828641
data_agm002828641
_cell_length_a     3.83245
_cell_length_b     3.83245
_cell_length_c     9.27333
_cell_angle_alpha  78.07457
_cell_angle_beta   78.07457
_cell_angle_gamma  90.00000
_cell_volume       130.25834
_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 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.57885 0.12500 0.25000 1.00000
  Fe2 Fe 0.17115 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.42115 0.75000 1.00000
  Fe4 Fe 0.87500 0.82885 0.75000 1.00000
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