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FeHPt

Alexandria ALEX

Alex-ID: agm005673070 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
FeHPt
Alex-ID
agm005673070
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
123.49
ų
Cell a
4.4225
Å
Cell b
2.7220
Å
Cell c
10.2578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHPt
Fe
4.00 · 33.3%
H
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.0146
eV/atom
Corrected total energy
-71.3366
eV
Raw total energy
-71.3366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
5.4980
Total magnetisation
12.1489
μB

Additional Information

Prototype ID

ABC_9779_spg11

Decomposition

H10Pt Fe11Pt13 FeH

Computed at

2023-06-17 14:20:29.679221

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: agm005673070).

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 agm005673070
data_agm005673070
_cell_length_a     4.42247
_cell_length_b     2.72204
_cell_length_c     10.25785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.48554
_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 0.74973 0.75084 0.15936 1.00000
  Fe2 Fe 0.24973 0.74916 0.84064 1.00000
  Fe3 Fe 0.25027 0.25084 0.34064 1.00000
  Fe4 Fe 0.75027 0.24916 0.65936 1.00000
  H1 H 0.24985 0.24895 0.71245 1.00000
  H2 H 0.74985 0.25105 0.28755 1.00000
  H3 H 0.75015 0.74895 0.78755 1.00000
  H4 H 0.25015 0.75105 0.21245 1.00000
  Pt1 Pt 0.25030 0.74918 0.57731 1.00000
  Pt2 Pt 0.75030 0.75082 0.42269 1.00000
  Pt3 Pt 0.74970 0.24918 0.92269 1.00000
  Pt4 Pt 0.24970 0.25082 0.07731 1.00000
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