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Fe4Ag

Alexandria ALEX

Alex-ID: agm005408510 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe4Ag
Alex-ID
agm005408510
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
65.95
ų
Cell a
5.4413
Å
Cell b
5.4413
Å
Cell c
5.4413
Å
α angle
140.01
°
β angle
140.01
°
γ angle
57.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Ag
Fe
4.00 · 80.0%
Ag
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5513
eV/atom
Formation energy
0.5513
eV/atom
Corrected total energy
-33.9455
eV
Raw total energy
-33.9455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
5.0149
Total magnetisation
4.7045
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Ag Fe

Computed at

2023-03-17 15:23:06.469690

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: agm005408510).

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 agm005408510
data_agm005408510
_cell_length_a     5.44126
_cell_length_b     5.44126
_cell_length_c     5.44126
_cell_angle_alpha  140.00895
_cell_angle_beta   140.00895
_cell_angle_gamma  57.83971
_cell_volume       65.95247
_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 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.39001 0.39001 0.00000 1.00000
  Fe3 Fe 0.60999 0.60999 0.00000 1.00000
  Fe4 Fe 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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