Navigation

HEAS Data Platform · Materials Science Database

FeAgAu2

Alexandria ALEX

Alex-ID: agm002829390 · Space group: I-42d (#122)

Basic Information

Formula
FeAgAu2
Alex-ID
agm002829390
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
146.72
ų
Cell a
3.9093
Å
Cell b
3.9093
Å
Cell c
9.9907
Å
α angle
78.72
°
β angle
78.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAgAu2
Au
4.00 · 50.0%
Fe
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4611
eV/atom
Formation energy
0.4145
eV/atom
Corrected total energy
-32.4217
eV
Raw total energy
-32.4217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.0400
Total magnetisation
6.5584
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

AgAu AgAu6 Fe

Computed at

2016-03-15 11:53:51

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: agm002829390).

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 agm002829390
data_agm002829390
_cell_length_a     3.90930
_cell_length_b     3.90930
_cell_length_c     9.99065
_cell_angle_alpha  78.71743
_cell_angle_beta   78.71743
_cell_angle_gamma  90.00000
_cell_volume       146.72263
_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
  Au1 Au 0.62097 0.12500 0.25000 1.00000
  Au2 Au 0.12903 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.37903 0.75000 1.00000
  Au4 Au 0.87500 0.87097 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
Get direct link