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Fe5Ag3

Alexandria ALEX

Alex-ID: agm009295889 · Space group: Immm (#71)

Basic Information

Formula
Fe5Ag3
Alex-ID
agm009295889
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
113.91
ų
Cell a
8.0533
Å
Cell b
8.0533
Å
Cell c
8.0533
Å
α angle
152.77
°
β angle
151.47
°
γ angle
39.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Ag3
Fe
5.00 · 62.5%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3907
eV/atom
Formation energy
0.3907
eV/atom
Corrected total energy
-47.7417
eV
Raw total energy
-47.7417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.6007
Total magnetisation
13.6403
μB

Additional Information

Prototype ID

A3B5_39_spg71

Decomposition

Ag Fe

Computed at

2024-05-29 01:24:38.659509

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: agm009295889).

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 agm009295889
data_agm009295889
_cell_length_a     8.05328
_cell_length_b     8.05328
_cell_length_c     8.05328
_cell_angle_alpha  152.77107
_cell_angle_beta   151.47330
_cell_angle_gamma  39.84504
_cell_volume       113.91076
_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
  Fe1 Fe 0.74828 0.74828 0.00000 1.00000
  Fe2 Fe 0.25172 0.25172 0.00000 1.00000
  Fe3 Fe 0.36544 0.86544 0.50000 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
  Fe5 Fe 0.63456 0.13456 0.50000 1.00000
  Ag1 Ag 0.87139 0.37139 0.50000 1.00000
  Ag2 Ag 0.12861 0.62861 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
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