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FeAs2Au

Alexandria ALEX

Alex-ID: agm002829409 · Space group: I-42d (#122)

Basic Information

Formula
FeAs2Au
Alex-ID
agm002829409
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
169.91
ų
Cell a
5.6886
Å
Cell b
5.6886
Å
Cell c
6.6143
Å
α angle
64.53
°
β angle
64.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAs2Au
As
4.00 · 50.0%
Au
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4010
eV/atom
Formation energy
0.2017
eV/atom
Corrected total energy
-40.4647
eV
Raw total energy
-40.4647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

FeAs2 Au

Computed at

2016-03-14 16:13:57

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: agm002829409).

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 agm002829409
data_agm002829409
_cell_length_a     5.68857
_cell_length_b     5.68857
_cell_length_c     6.61430
_cell_angle_alpha  64.53118
_cell_angle_beta   64.53118
_cell_angle_gamma  90.00000
_cell_volume       169.90929
_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 0.57417 0.12500 0.25000 1.00000
  As2 As 0.17583 0.62500 0.25000 1.00000
  As3 As 0.37500 0.42583 0.75000 1.00000
  As4 As 0.87500 0.82417 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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