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HoFe2H7

Alexandria ALEX

Alex-ID: agm006208577 · Space group: P-1 (#2)

Basic Information

Formula
HoFe2H7
Alex-ID
agm006208577
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
68.82
ų
Cell a
8.2797
Å
Cell b
6.9285
Å
Cell c
8.2366
Å
α angle
23.11
°
β angle
21.82
°
γ angle
32.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFe2H7
Ho
1.00 · 10.0%
Fe
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2906
eV/atom
Formation energy
-0.0726
eV/atom
Corrected total energy
-44.9083
eV
Raw total energy
-44.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
3.9031
Total magnetisation
1.9500
μB

Additional Information

Prototype ID

AB2C7_780_spg2

Decomposition

FeH HoFeH5 H2

Computed at

2024-02-01 09:35:59

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: agm006208577).

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 agm006208577
data_agm006208577
_cell_length_a     8.27971
_cell_length_b     6.92847
_cell_length_c     8.23662
_cell_angle_alpha  23.10839
_cell_angle_beta   21.82477
_cell_angle_gamma  32.32533
_cell_volume       68.81605
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.59896 0.92459 0.80511 1.00000
  Fe2 Fe 0.40104 0.07541 0.19489 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.07070 0.79753 0.34239 1.00000
  H3 H 0.59152 0.29062 0.35077 1.00000
  H4 H 0.40848 0.70938 0.64923 1.00000
  H5 H 0.82075 0.06244 0.67777 1.00000
  H6 H 0.17925 0.93756 0.32223 1.00000
  H7 H 0.92930 0.20247 0.65761 1.00000
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