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Fe3Pt5

Alexandria ALEX

Alex-ID: agm009351918 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Fe3Pt5
Alex-ID
agm009351918
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
232.90
ų
Cell a
4.4541
Å
Cell b
4.7479
Å
Cell c
11.0129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Pt5
Fe
6.00 · 37.5%
Pt
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.1713
eV/atom
Corrected total energy
-114.3969
eV
Raw total energy
-114.3969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.6273
Total magnetisation
21.9414
μB

Additional Information

Prototype ID

A3B5_356_spg11

Decomposition

Fe3Pt5

Computed at

2024-04-21 19:15:49.351102

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: agm009351918).

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 agm009351918
data_agm009351918
_cell_length_a     4.45406
_cell_length_b     4.74791
_cell_length_c     11.01294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.89613
_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 0.50000 0.82829 0.25050 1.00000
  Fe2 Fe 0.00000 0.17171 0.75050 1.00000
  Fe3 Fe 0.50000 0.82829 0.74950 1.00000
  Fe4 Fe 0.00000 0.17171 0.24950 1.00000
  Fe5 Fe 0.00000 0.16516 0.50000 1.00000
  Fe6 Fe 0.50000 0.83484 0.00000 1.00000
  Pt1 Pt 0.00000 0.67546 0.37496 1.00000
  Pt2 Pt 0.50000 0.32454 0.87496 1.00000
  Pt3 Pt 0.00000 0.67546 0.62504 1.00000
  Pt4 Pt 0.50000 0.32454 0.12504 1.00000
  Pt5 Pt 0.50000 0.83385 0.50000 1.00000
  Pt6 Pt 0.00000 0.16615 0.00000 1.00000
  Pt7 Pt 0.00000 0.67559 0.87193 1.00000
  Pt8 Pt 0.50000 0.32441 0.37193 1.00000
  Pt9 Pt 0.00000 0.67559 0.12807 1.00000
  Pt10 Pt 0.50000 0.32441 0.62807 1.00000
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