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SrFe2Au

Alexandria ALEX

Alex-ID: agm002829199 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrFe2Au
Alex-ID
agm002829199
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
194.39
ų
Cell a
4.5795
Å
Cell b
4.5795
Å
Cell c
9.8186
Å
α angle
76.51
°
β angle
76.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe2Au
Sr
2.00 · 25.0%
Au
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7243
eV/atom
Formation energy
0.3344
eV/atom
Corrected total energy
-41.1091
eV
Raw total energy
-41.1091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1892
Total magnetisation
10.4334
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Fe SrAu

Computed at

2017-01-21 13:04:38

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: agm002829199).

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 agm002829199
data_agm002829199
_cell_length_a     4.57948
_cell_length_b     4.57948
_cell_length_c     9.81864
_cell_angle_alpha  76.51426
_cell_angle_beta   76.51426
_cell_angle_gamma  90.00000
_cell_volume       194.39205
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 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 0.87548 0.12500 0.25000 1.00000
  Fe2 Fe 0.87452 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.12452 0.75000 1.00000
  Fe4 Fe 0.87500 0.12548 0.75000 1.00000
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