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YFeH5

Alexandria ALEX

Alex-ID: agm005779499 · Space group: Imm2 (#44)

Basic Information

Formula
YFeH5
Alex-ID
agm005779499
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
66.50
ų
Cell a
3.7235
Å
Cell b
4.7474
Å
Cell c
4.7474
Å
α angle
63.22
°
β angle
66.91
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFeH5
Y
1.00 · 14.3%
Fe
1.00 · 14.3%
H
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2534
eV/atom
Formation energy
-0.2410
eV/atom
Corrected total energy
-32.8111
eV
Raw total energy
-32.8111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
1.9123
Total magnetisation
1.0031
μB

Additional Information

Prototype ID

ABC5_372_spg44

Decomposition

YFeH5

Computed at

2023-07-10 00:47:53.756984

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: agm005779499).

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 agm005779499
data_agm005779499
_cell_length_a     3.72353
_cell_length_b     4.74738
_cell_length_c     4.74738
_cell_angle_alpha  63.21764
_cell_angle_beta   66.91085
_cell_angle_gamma  66.91085
_cell_volume       66.50174
_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
  Y1 Y 0.95594 1.00000 1.00000 1.00000
  Fe1 Fe 0.49137 0.50000 0.50000 1.00000
  H1 H 0.79839 0.28800 0.28800 1.00000
  H2 H 0.98905 0.50000 0.50000 1.00000
  H3 H 0.37439 0.71200 0.71200 1.00000
  H4 H 0.46077 0.19104 0.80897 1.00000
  H5 H 0.46077 0.80897 0.19104 1.00000
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