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Fe3H2Pt3

Alexandria ALEX

Alex-ID: agm007259111 · Space group: P1 (#1)

Basic Information

Formula
Fe3H2Pt3
Alex-ID
agm007259111
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
90.01
ų
Cell a
3.9131
Å
Cell b
4.7927
Å
Cell c
5.5525
Å
α angle
107.07
°
β angle
89.49
°
γ angle
114.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3H2Pt3
Fe
3.00 · 37.5%
H
2.00 · 25.0%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.0788
eV/atom
Corrected total energy
-50.7621
eV
Raw total energy
-50.7621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
3.9119
Total magnetisation
9.5538
μB

Additional Information

Prototype ID

A2B3C3_326_spg1

Decomposition

H10Pt Fe11Pt13 FeH

Computed at

2024-03-26 01:17:33.641758

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: agm007259111).

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 agm007259111
data_agm007259111
_cell_length_a     3.91310
_cell_length_b     4.79274
_cell_length_c     5.55250
_cell_angle_alpha  107.06924
_cell_angle_beta   89.48612
_cell_angle_gamma  114.25348
_cell_volume       90.01368
_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 0.39509 0.27030 0.42773 1.00000
  Fe2 Fe 0.04952 0.63294 0.78845 1.00000
  Fe3 Fe 0.72838 0.96363 0.10879 1.00000
  H1 H 0.29637 0.61980 0.51517 1.00000
  H2 H 0.56677 0.60583 0.81561 1.00000
  Pt1 Pt 0.38148 0.27943 0.94320 1.00000
  Pt2 Pt 0.04310 0.62496 0.26012 1.00000
  Pt3 Pt 0.74374 0.98060 0.60225 1.00000
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