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FePt14

Alexandria ALEX

Alex-ID: agm013169253 · Space group: P-1 (#2)

Basic Information

Formula
FePt14
Alex-ID
agm013169253
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.71
ų
Cell a
4.8515
Å
Cell b
7.4061
Å
Cell c
7.3993
Å
α angle
73.46
°
β angle
70.91
°
γ angle
70.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePt14
Fe
1.00 · 6.7%
Pt
14.00 · 93.3%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.0298
eV/atom
Corrected total energy
-94.1420
eV
Raw total energy
-94.1420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
24.4956
Total magnetisation
5.3744
μB

Additional Information

Prototype ID

AB14_6_spg2

Decomposition

FePt8 Pt

Computed at

2024-09-13 14:16:11.886664

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: agm013169253).

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 agm013169253
data_agm013169253
_cell_length_a     4.85155
_cell_length_b     7.40613
_cell_length_c     7.39930
_cell_angle_alpha  73.46115
_cell_angle_beta   70.91191
_cell_angle_gamma  70.93213
_cell_volume       232.70789
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.59919 0.80556 0.99824 1.00000
  Pt2 Pt 0.40479 0.53329 0.33149 1.00000
  Pt3 Pt 0.39793 0.86865 0.67098 1.00000
  Pt4 Pt 0.99725 0.66609 0.66411 1.00000
  Pt5 Pt 0.00275 0.33391 0.33589 1.00000
  Pt6 Pt 0.60207 0.13135 0.32902 1.00000
  Pt7 Pt 0.59521 0.46671 0.66851 1.00000
  Pt8 Pt 0.40081 0.19444 0.00176 1.00000
  Pt9 Pt 0.19771 0.26235 0.67522 1.00000
  Pt10 Pt 0.80588 0.06592 0.67027 1.00000
  Pt11 Pt 0.80040 0.39734 0.00184 1.00000
  Pt12 Pt 0.19960 0.60266 0.99816 1.00000
  Pt13 Pt 0.19412 0.93408 0.32973 1.00000
  Pt14 Pt 0.80229 0.73765 0.32478 1.00000
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