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Fe2H7Pt2

Alexandria ALEX

Alex-ID: agm006339092 · Space group: C2/m (#12)

Basic Information

Formula
Fe2H7Pt2
Alex-ID
agm006339092
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.98
ų
Cell a
4.4157
Å
Cell b
4.4157
Å
Cell c
5.7059
Å
α angle
78.92
°
β angle
78.92
°
γ angle
123.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2H7Pt2
Fe
2.00 · 18.2%
H
7.00 · 63.6%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
0.0843
eV/atom
Corrected total energy
-50.8518
eV
Raw total energy
-50.8518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
3.5943
Total magnetisation
4.1313
μB

Additional Information

Prototype ID

A2B2C7_127_spg12

Decomposition

H10Pt Fe11Pt13 FeH

Computed at

2024-02-24 16:47:18

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: agm006339092).

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 agm006339092
data_agm006339092
_cell_length_a     4.41571
_cell_length_b     4.41571
_cell_length_c     5.70587
_cell_angle_alpha  78.91639
_cell_angle_beta   78.91639
_cell_angle_gamma  123.33991
_cell_volume       84.97758
_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 0.66890 0.33110 0.00000 1.00000
  Fe2 Fe 0.33110 0.66890 0.00000 1.00000
  H1 H 0.45854 0.89136 0.24045 1.00000
  H2 H 0.10864 0.54146 0.75955 1.00000
  H3 H 0.54146 0.10864 0.75955 1.00000
  H4 H 0.89136 0.45854 0.24045 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.57710 0.57710 0.78067 1.00000
  H7 H 0.42290 0.42290 0.21933 1.00000
  Pt1 Pt 0.17664 0.17664 0.73050 1.00000
  Pt2 Pt 0.82336 0.82336 0.26950 1.00000
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