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Fe2H5PtRh

Alexandria ALEX

Alex-ID: agm006972228 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Fe2H5PtRh
Alex-ID
agm006972228
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
164.00
ų
Cell a
6.6483
Å
Cell b
6.6483
Å
Cell c
9.2570
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2H5PtRh
Fe
4.00 · 22.2%
H
10.00 · 55.6%
Pt
2.00 · 11.1%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
0.0454
eV/atom
Corrected total energy
-92.3093
eV
Raw total energy
-92.3093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
6.2488
Total magnetisation
10.1976
μB

Additional Information

Prototype ID

ABC2D5_776_spg36

Decomposition

Fe11Pt13 FeH H10Pt H8Rh3

Computed at

2024-03-15 19:14:37.450753

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: agm006972228).

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 agm006972228
data_agm006972228
_cell_length_a     6.64830
_cell_length_b     6.64830
_cell_length_c     9.25695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.37043
_cell_volume       163.99871
_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 0.27162 0.72838 0.16384 1.00000
  Fe2 Fe 0.73368 0.26632 0.39669 1.00000
  Fe3 Fe 0.72838 0.27162 0.66384 1.00000
  Fe4 Fe 0.26632 0.73368 0.89669 1.00000
  H1 H 0.68412 0.31588 0.85344 1.00000
  H2 H 0.49071 0.50929 0.13219 1.00000
  H3 H 0.68467 0.31533 0.21775 1.00000
  H4 H 0.60138 0.39862 0.39796 1.00000
  H5 H 0.94474 0.05526 0.44752 1.00000
  H6 H 0.31588 0.68412 0.35344 1.00000
  H7 H 0.50929 0.49071 0.63219 1.00000
  H8 H 0.31533 0.68467 0.71775 1.00000
  H9 H 0.39862 0.60138 0.89796 1.00000
  H10 H 0.05526 0.94474 0.94752 1.00000
  Pt1 Pt 0.07700 0.92300 0.52961 1.00000
  Pt2 Pt 0.92300 0.07700 0.02961 1.00000
  Rh1 Rh 0.62086 0.37914 0.03704 1.00000
  Rh2 Rh 0.37914 0.62086 0.53704 1.00000
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