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Fe2Sb2Au

Alexandria ALEX

Alex-ID: agm002921071 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe2Sb2Au
Alex-ID
agm002921071
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.12
ų
Cell a
3.4250
Å
Cell b
3.4250
Å
Cell c
8.5439
Å
α angle
78.44
°
β angle
78.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Sb2Au
Sb
2.00 · 40.0%
Au
1.00 · 20.0%
Fe
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2869
eV/atom
Formation energy
0.2460
eV/atom
Corrected total energy
-27.2174
eV
Raw total energy
-27.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.1987
Total magnetisation
3.7162
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

Sb2Au Fe

Computed at

2023-03-25 11:04:00.161784

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: agm002921071).

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 agm002921071
data_agm002921071
_cell_length_a     3.42505
_cell_length_b     3.42505
_cell_length_c     8.54387
_cell_angle_alpha  78.43739
_cell_angle_beta   78.43739
_cell_angle_gamma  90.00000
_cell_volume       96.11662
_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
  Sb1 Sb 0.37617 0.37617 0.24766 1.00000
  Sb2 Sb 0.62383 0.62383 0.75234 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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