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FeAgPt

Alexandria ALEX

Alex-ID: agm002064321 · Space group: C2/m (#12)

Basic Information

Formula
FeAgPt
Alex-ID
agm002064321
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.32
ų
Cell a
5.6078
Å
Cell b
2.7757
Å
Cell c
12.0581
Å
α angle
90.00
°
β angle
103.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAgPt
Ag
4.00 · 33.3%
Pt
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
0.0369
eV/atom
Corrected total energy
-69.1645
eV
Raw total energy
-69.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.1259
Total magnetisation
12.7107
μB

Additional Information

Prototype ID

ABC_2867_spg12

Decomposition

Ag FePt

Computed at

2021-11-08 20:08:15

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: agm002064321).

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 agm002064321
data_agm002064321
_cell_length_a     5.60782
_cell_length_b     2.77569
_cell_length_c     12.05808
_cell_angle_alpha  90.00000
_cell_angle_beta   103.74326
_cell_angle_gamma  90.00000
_cell_volume       182.31724
_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
  Ag1 Ag 0.89645 0.00000 0.10285 1.00000
  Ag2 Ag 0.89645 0.50000 0.60285 1.00000
  Ag3 Ag 0.23770 0.00000 0.77470 1.00000
  Ag4 Ag 0.23770 0.50000 0.27470 1.00000
  Pt1 Pt 0.39720 0.00000 0.08996 1.00000
  Pt2 Pt 0.39720 0.50000 0.58996 1.00000
  Pt3 Pt 0.73684 0.00000 0.78746 1.00000
  Pt4 Pt 0.73684 0.50000 0.28746 1.00000
  Fe1 Fe 0.06688 0.00000 0.43870 1.00000
  Fe2 Fe 0.06688 0.50000 0.93870 1.00000
  Fe3 Fe 0.56708 0.00000 0.43871 1.00000
  Fe4 Fe 0.56708 0.50000 0.93871 1.00000
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