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FeH8Pt2Rh

Alexandria ALEX

Alex-ID: agm007177965 · Space group: P-1 (#2)

Basic Information

Formula
FeH8Pt2Rh
Alex-ID
agm007177965
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.75
ų
Cell a
4.6726
Å
Cell b
4.7652
Å
Cell c
5.2044
Å
α angle
69.60
°
β angle
71.66
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH8Pt2Rh
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-53.8540
eV
Raw total energy
-53.8540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
3.1587
Total magnetisation
3.3023
μB

Additional Information

Prototype ID

ABC2D8_394_spg2

Decomposition

Fe11Pt13 H10Pt H3Pt H8Rh3

Computed at

2024-03-05 21:55:29.775246

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: agm007177965).

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 agm007177965
data_agm007177965
_cell_length_a     4.67259
_cell_length_b     4.76520
_cell_length_c     5.20444
_cell_angle_alpha  69.60179
_cell_angle_beta   71.66141
_cell_angle_gamma  70.45794
_cell_volume       99.75195
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.23986 0.36324 0.74473 1.00000
  H2 H 0.73654 0.31327 0.77644 1.00000
  H3 H 0.76014 0.63676 0.25527 1.00000
  H4 H 0.63415 0.16177 0.31094 1.00000
  H5 H 0.36585 0.83823 0.68906 1.00000
  H6 H 0.11166 0.26305 0.26433 1.00000
  H7 H 0.88834 0.73695 0.73567 1.00000
  H8 H 0.26346 0.68673 0.22356 1.00000
  Pt1 Pt 0.57660 0.06181 0.70737 1.00000
  Pt2 Pt 0.42340 0.93819 0.29263 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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