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FePt3

Alexandria ALEX

Alex-ID: agm024945798 · Space group: P1 (#1)

Basic Information

Formula
FePt3
Alex-ID
agm024945798
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.06
ų
Cell a
4.8203
Å
Cell b
5.5593
Å
Cell c
7.2937
Å
α angle
100.78
°
β angle
96.39
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePt3
Fe
3.00 · 25.0%
Pt
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.1385
eV/atom
Corrected total energy
-81.8422
eV
Raw total energy
-81.8422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
11.8079
Total magnetisation
12.6259
μB

Additional Information

Prototype ID

AB3_4419_spg12

Decomposition

FePt3

Computed at

2025-05-16 04:50:28

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: agm024945798).

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 agm024945798
data_agm024945798
_cell_length_a     4.82028
_cell_length_b     5.55931
_cell_length_c     7.29368
_cell_angle_alpha  100.78235
_cell_angle_beta   96.38881
_cell_angle_gamma  107.59053
_cell_volume       180.06033
_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 0.19708 0.24028 0.95614 1.00000
  Fe2 Fe 0.19346 0.58504 0.28689 1.00000
  Fe3 Fe 0.69683 0.33544 0.77828 1.00000
  Pt1 Pt 0.69614 0.50145 0.44731 1.00000
  Pt2 Pt 0.67963 0.65631 0.10805 1.00000
  Pt3 Pt 0.19412 0.09004 0.28227 1.00000
  Pt4 Pt 0.68845 0.99919 0.45094 1.00000
  Pt5 Pt 0.19741 0.41112 0.62972 1.00000
  Pt6 Pt 0.20321 0.91918 0.62512 1.00000
  Pt7 Pt 0.70354 0.84032 0.78534 1.00000
  Pt8 Pt 0.70410 0.17785 0.10799 1.00000
  Pt9 Pt 0.18291 0.73190 0.95776 1.00000
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