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Y5Ho6

Alexandria ALEX

Alex-ID: agm008316331 · Space group: P1 (#1)

Basic Information

Formula
Y5Ho6
Alex-ID
agm008316331
Elements
2
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
346.84
ų
Cell a
6.1391
Å
Cell b
7.9331
Å
Cell c
7.9286
Å
α angle
107.43
°
β angle
97.40
°
γ angle
104.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Ho6
Y
5.00 · 45.5%
Ho
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-59.5191
eV
Raw total energy
-59.5191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_639_spg1

Decomposition

YHo8 Y5Ho

Computed at

2024-05-10 20:51:07.894839

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: agm008316331).

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 agm008316331
data_agm008316331
_cell_length_a     6.13907
_cell_length_b     7.93310
_cell_length_c     7.92859
_cell_angle_alpha  107.42686
_cell_angle_beta   97.40307
_cell_angle_gamma  104.99047
_cell_volume       346.84440
_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 0.18190 0.18133 0.63633 1.00000
  Y2 Y 0.81912 0.72753 0.36348 1.00000
  Y3 Y 0.54555 0.63553 0.90980 1.00000
  Y4 Y 0.27251 0.54566 0.45319 1.00000
  Y5 Y 0.63552 0.00091 0.72818 1.00000
  Ho1 Ho 0.45422 0.27132 0.09183 1.00000
  Ho2 Ho 0.08979 0.81719 0.81985 1.00000
  Ho3 Ho 0.90916 0.09202 0.18149 1.00000
  Ho4 Ho 0.00002 0.45420 0.99976 1.00000
  Ho5 Ho 0.36385 0.91086 0.27105 1.00000
  Ho6 Ho 0.72835 0.36346 0.54504 1.00000
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