Navigation

HEAS Data Platform · Materials Science Database

FeH3Pt

Alexandria ALEX

Alex-ID: agm007408708 · Space group: P2_1/c (#14)

Basic Information

Formula
FeH3Pt
Alex-ID
agm007408708
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
166.96
ų
Cell a
4.1450
Å
Cell b
5.6547
Å
Cell c
7.1257
Å
α angle
88.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH3Pt
Fe
4.00 · 20.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-96.0282
eV
Raw total energy
-96.0282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
7.5335
Total magnetisation
10.8424
μB

Additional Information

Prototype ID

ABC3_6604_spg14

Decomposition

H10Pt Fe11Pt13 FeH

Computed at

2024-03-15 16:54:42.932992

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: agm007408708).

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 agm007408708
data_agm007408708
_cell_length_a     4.14501
_cell_length_b     5.65472
_cell_length_c     7.12573
_cell_angle_alpha  88.50923
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.96264
_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 0.47209 0.61531 0.84213 1.00000
  Fe2 Fe 0.52791 0.38469 0.15787 1.00000
  Fe3 Fe 0.97209 0.38469 0.65787 1.00000
  Fe4 Fe 0.02791 0.61531 0.34213 1.00000
  H1 H 0.75059 0.90227 0.88710 1.00000
  H2 H 0.24941 0.09773 0.11290 1.00000
  H3 H 0.25059 0.09773 0.61290 1.00000
  H4 H 0.74941 0.90227 0.38710 1.00000
  H5 H 0.79877 0.62614 0.13168 1.00000
  H6 H 0.20123 0.37386 0.86832 1.00000
  H7 H 0.29877 0.37386 0.36832 1.00000
  H8 H 0.70123 0.62614 0.63168 1.00000
  H9 H 0.26962 0.64014 0.08647 1.00000
  H10 H 0.73038 0.35986 0.91353 1.00000
  H11 H 0.76962 0.35986 0.41353 1.00000
  H12 H 0.23038 0.64014 0.58647 1.00000
  Pt1 Pt 0.52387 0.86185 0.17274 1.00000
  Pt2 Pt 0.47613 0.13815 0.82726 1.00000
  Pt3 Pt 0.02387 0.13815 0.32726 1.00000
  Pt4 Pt 0.97613 0.86185 0.67274 1.00000
Get direct link