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Fe2Pt7

Alexandria ALEX

Alex-ID: agm016123728 · Space group: Fmmm (#69)

Basic Information

Formula
Fe2Pt7
Alex-ID
agm016123728
Elements
2
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
135.44
ų
Cell a
8.3149
Å
Cell b
6.2379
Å
Cell c
6.1566
Å
α angle
84.26
°
β angle
48.28
°
γ angle
47.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pt7
Fe
2.00 · 22.2%
Pt
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1617
eV/atom
Corrected total energy
-60.9971
eV
Raw total energy
-60.9971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
8.8788
Total magnetisation
8.8785
μB

Additional Information

Prototype ID

A2B7_153_spg69

Decomposition

Fe2Pt7

Computed at

2025-03-02 09:39:07

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: agm016123728).

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 agm016123728
data_agm016123728
_cell_length_a     8.31487
_cell_length_b     6.23791
_cell_length_c     6.15655
_cell_angle_alpha  84.26324
_cell_angle_beta   48.28414
_cell_angle_gamma  47.45262
_cell_volume       135.44470
_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 0.66348 0.66348 0.33652 1.00000
  Fe2 Fe 0.33652 0.33652 0.66348 1.00000
  Pt1 Pt 0.01190 0.32840 0.67160 1.00000
  Pt2 Pt 0.67160 0.98810 0.01190 1.00000
  Pt3 Pt 0.32840 0.01190 0.98810 1.00000
  Pt4 Pt 0.66494 0.33506 0.66494 1.00000
  Pt5 Pt 0.33506 0.66494 0.33506 1.00000
  Pt6 Pt 0.98810 0.67160 0.32840 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
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