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Fe2H8Pt3

Alexandria ALEX

Alex-ID: agm007266005 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Fe2H8Pt3
Alex-ID
agm007266005
Elements
3
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
213.46
ų
Cell a
5.6231
Å
Cell b
5.6231
Å
Cell c
7.7952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2H8Pt3
Fe
4.00 · 15.4%
H
16.00 · 61.5%
Pt
6.00 · 23.1%

Energy & Stability

Energy above hull
0.2316
eV/atom
Formation energy
0.1354
eV/atom
Corrected total energy
-118.6945
eV
Raw total energy
-118.6945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9849
Total magnetisation
10.2661
μB

Additional Information

Prototype ID

A2B3C8_3_spg186

Decomposition

H10Pt Fe11Pt13 FeH

Computed at

2024-02-09 05:13:05

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: agm007266005).

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 agm007266005
data_agm007266005
_cell_length_a     5.62309
_cell_length_b     5.62309
_cell_length_c     7.79523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       213.45679
_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 0.66667 0.33333 0.06341 1.00000
  Fe2 Fe 0.33333 0.66667 0.56341 1.00000
  Fe3 Fe 0.66667 0.33333 0.37233 1.00000
  Fe4 Fe 0.33333 0.66667 0.87233 1.00000
  H1 H 0.84949 0.15051 0.12092 1.00000
  H2 H 0.69898 0.84949 0.62092 1.00000
  H3 H 0.15051 0.30102 0.62092 1.00000
  H4 H 0.84949 0.69898 0.12092 1.00000
  H5 H 0.30102 0.15051 0.12092 1.00000
  H6 H 0.15051 0.84949 0.62092 1.00000
  H7 H 0.52261 0.47739 0.89709 1.00000
  H8 H 0.04523 0.52261 0.39709 1.00000
  H9 H 0.47739 0.95477 0.39709 1.00000
  H10 H 0.52261 0.04523 0.89709 1.00000
  H11 H 0.00000 0.00000 0.35560 1.00000
  H12 H 0.00000 0.00000 0.85560 1.00000
  H13 H 0.33333 0.66667 0.11722 1.00000
  H14 H 0.95477 0.47739 0.89709 1.00000
  H15 H 0.47739 0.52261 0.39709 1.00000
  H16 H 0.66667 0.33333 0.61722 1.00000
  Pt1 Pt 0.66511 0.83256 0.24365 1.00000
  Pt2 Pt 0.83256 0.16744 0.74365 1.00000
  Pt3 Pt 0.16744 0.33489 0.24365 1.00000
  Pt4 Pt 0.83256 0.66511 0.74365 1.00000
  Pt5 Pt 0.33489 0.16744 0.74365 1.00000
  Pt6 Pt 0.16744 0.83256 0.24365 1.00000
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