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FePt11

Alexandria ALEX

Alex-ID: agm062033686 · Space group: P-1 (#2)

Basic Information

Formula
FePt11
Alex-ID
agm062033686
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.67
ų
Cell a
5.6130
Å
Cell b
6.2624
Å
Cell c
6.2315
Å
α angle
72.47
°
β angle
77.12
°
γ angle
63.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePt11
Fe
1.00 · 8.3%
Pt
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.0450
eV/atom
Corrected total energy
-75.9705
eV
Raw total energy
-75.9705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.0142
Total magnetisation
5.6249
μB

Additional Information

Prototype ID

AB11_69_spg1

Decomposition

FePt8 Pt

Computed at

2024-10-03 20:06:45.186767

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: agm062033686).

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 agm062033686
data_agm062033686
_cell_length_a     5.61300
_cell_length_b     6.26244
_cell_length_c     6.23147
_cell_angle_alpha  72.47105
_cell_angle_beta   77.11824
_cell_angle_gamma  63.33695
_cell_volume       185.66729
_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 0.75338 0.49036 0.99955 1.00000
  Pt2 Pt 0.24662 0.50964 0.00045 1.00000
  Pt3 Pt 0.66998 0.32681 0.67228 1.00000
  Pt4 Pt 0.33002 0.67319 0.32772 1.00000
  Pt5 Pt 0.91682 0.83380 0.67168 1.00000
  Pt6 Pt 0.50000 0.00000 0.00000 1.00000
  Pt7 Pt 0.08318 0.16620 0.32832 1.00000
  Pt8 Pt 0.83562 0.66747 0.32804 1.00000
  Pt9 Pt 0.16438 0.33253 0.67196 1.00000
  Pt10 Pt 0.41372 0.83520 0.66908 1.00000
  Pt11 Pt 0.58628 0.16480 0.33092 1.00000
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