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Fe2Ag

Alexandria ALEX

Alex-ID: agm005459623 · Space group: Cm (#8)

Basic Information

Formula
Fe2Ag
Alex-ID
agm005459623
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
85.14
ų
Cell a
5.2622
Å
Cell b
5.2622
Å
Cell c
6.3440
Å
α angle
75.95
°
β angle
75.95
°
γ angle
30.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ag
Fe
4.00 · 66.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3782
eV/atom
Formation energy
0.3782
eV/atom
Corrected total energy
-37.2839
eV
Raw total energy
-37.2839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
5.3226
Total magnetisation
11.0653
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Ag Fe

Computed at

2023-03-20 18:14:27.113345

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: agm005459623).

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 agm005459623
data_agm005459623
_cell_length_a     5.26222
_cell_length_b     5.26222
_cell_length_c     6.34401
_cell_angle_alpha  75.95382
_cell_angle_beta   75.95382
_cell_angle_gamma  30.04823
_cell_volume       85.14140
_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 0.60229 0.60229 0.30812 1.00000
  Fe2 Fe 0.95188 0.95188 0.60787 1.00000
  Fe3 Fe 0.66399 0.66399 0.66930 1.00000
  Fe4 Fe 0.28466 0.28466 0.90543 1.00000
  Ag1 Ag 0.00487 0.00487 0.00376 1.00000
  Ag2 Ag 0.32564 0.32564 0.33887 1.00000
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