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YHo2

Alexandria ALEX

Alex-ID: agm008063147 · Space group: C2/m (#12)

Basic Information

Formula
YHo2
Alex-ID
agm008063147
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.23
ų
Cell a
6.6855
Å
Cell b
6.6855
Å
Cell c
8.4284
Å
α angle
77.75
°
β angle
77.75
°
γ angle
31.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2
Y
2.00 · 33.3%
Ho
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-31.2202
eV
Raw total energy
-31.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
11.0439
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2_2260_spg12

Decomposition

YHo8 Y5Ho

Computed at

2024-05-17 08:02:31.107501

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: agm008063147).

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 agm008063147
data_agm008063147
_cell_length_a     6.68549
_cell_length_b     6.68549
_cell_length_c     8.42841
_cell_angle_alpha  77.75261
_cell_angle_beta   77.75261
_cell_angle_gamma  31.36065
_cell_volume       191.23284
_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 0.63845 0.63845 0.97163 1.00000
  Y2 Y 0.36155 0.36155 0.02837 1.00000
  Ho1 Ho 0.02734 0.02734 0.69231 1.00000
  Ho2 Ho 0.97266 0.97266 0.30769 1.00000
  Ho3 Ho 0.69448 0.69448 0.36224 1.00000
  Ho4 Ho 0.30552 0.30552 0.63776 1.00000
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