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HoFe2H7Pt2

Alexandria ALEX

Alex-ID: agm006935541 · Space group: C2 (#5)

Basic Information

Formula
HoFe2H7Pt2
Alex-ID
agm006935541
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
105.51
ų
Cell a
4.4294
Å
Cell b
4.4294
Å
Cell c
6.4339
Å
α angle
74.75
°
β angle
74.75
°
γ angle
61.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFe2H7Pt2
Ho
1.00 · 8.3%
Fe
2.00 · 16.7%
H
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
-0.1686
eV/atom
Corrected total energy
-58.3811
eV
Raw total energy
-58.3811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.7908
Total magnetisation
4.0578
μB

Additional Information

Prototype ID

AB2C2D7_207_spg5

Decomposition

HoHPt3 Ho(H3Pt)4 FeH HoFeH5

Computed at

2024-03-26 06:57:26.814799

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: agm006935541).

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 agm006935541
data_agm006935541
_cell_length_a     4.42943
_cell_length_b     4.42943
_cell_length_c     6.43389
_cell_angle_alpha  74.75269
_cell_angle_beta   74.75269
_cell_angle_gamma  61.39258
_cell_volume       105.51146
_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
  Ho1 Ho 0.47473 0.52527 0.50000 1.00000
  Fe1 Fe 0.05777 0.10819 0.81149 1.00000
  Fe2 Fe 0.89181 0.94223 0.18851 1.00000
  H1 H 0.98760 0.03587 0.60697 1.00000
  H2 H 0.92382 0.50186 0.66375 1.00000
  H3 H 0.45120 0.99074 0.66388 1.00000
  H4 H 0.00926 0.54880 0.33612 1.00000
  H5 H 0.49814 0.07618 0.33625 1.00000
  H6 H 0.28817 0.71183 0.00000 1.00000
  H7 H 0.96413 0.01240 0.39303 1.00000
  Pt1 Pt 0.25182 0.29846 0.11020 1.00000
  Pt2 Pt 0.70154 0.74818 0.88980 1.00000
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