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YbH5

Alexandria ALEX

Alex-ID: agm090731333 · Space group: Cm (#8)

Basic Information

Formula
YbH5
Alex-ID
agm090731333
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
96.22
ų
Cell a
4.6530
Å
Cell b
4.6538
Å
Cell c
5.8482
Å
α angle
72.24
°
β angle
107.78
°
γ angle
126.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbH5
Yb
2.00 · 16.7%
H
10.00 · 83.3%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
-0.1512
eV/atom
Corrected total energy
-37.2642
eV
Raw total energy
-37.2642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
22.8085
Total magnetisation
0.3377
μB

Additional Information

Prototype ID

AB5_1045_spg12

Decomposition

YbH2 H2

Computed at

2025-05-28 03:06:35

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: agm090731333).

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 agm090731333
data_agm090731333
_cell_length_a     4.65301
_cell_length_b     4.65376
_cell_length_c     5.84822
_cell_angle_alpha  72.24433
_cell_angle_beta   107.77703
_cell_angle_gamma  126.02997
_cell_volume       96.22169
_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
  Yb1 Yb 0.25485 0.24508 0.79084 1.00000
  Yb2 Yb 0.75387 0.74614 0.29006 1.00000
  H1 H 0.24865 0.69953 0.34063 1.00000
  H2 H 0.73347 0.27229 0.68544 1.00000
  H3 H 0.23503 0.26509 0.15734 1.00000
  H4 H 0.73587 0.76405 0.65767 1.00000
  H5 H 0.72678 0.26783 0.18562 1.00000
  H6 H 0.30136 0.75027 0.84032 1.00000
  H7 H 0.74956 0.19843 0.84016 1.00000
  H8 H 0.23241 0.77343 0.18575 1.00000
  H9 H 0.22733 0.76617 0.68558 1.00000
  H10 H 0.80083 0.25170 0.34058 1.00000
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