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LaY6Ho5

Alexandria ALEX

Alex-ID: agm081713331 · Space group: C2/m (#12)

Basic Information

Formula
LaY6Ho5
Alex-ID
agm081713331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.25
ų
Cell a
9.5674
Å
Cell b
9.5674
Å
Cell c
6.2297
Å
α angle
77.45
°
β angle
102.55
°
γ angle
135.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY6Ho5
La
1.00 · 8.3%
Y
6.00 · 50.0%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0030
eV/atom
Corrected total energy
-66.5627
eV
Raw total energy
-66.5627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
18.3956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_626_spg12

Decomposition

LaY2 YHo8 Y5Ho

Computed at

2025-02-26 06:11:39

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: agm081713331).

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 agm081713331
data_agm081713331
_cell_length_a     9.56736
_cell_length_b     9.56736
_cell_length_c     6.22969
_cell_angle_alpha  77.45001
_cell_angle_beta   102.54999
_cell_angle_gamma  135.83055
_cell_volume       386.24821
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.58106 0.91663 0.22172 1.00000
  Y2 Y 0.41894 0.08337 0.77828 1.00000
  Y3 Y 0.91663 0.58106 0.77828 1.00000
  Y4 Y 0.08337 0.41894 0.22172 1.00000
  Y5 Y 0.33262 0.66738 0.71891 1.00000
  Y6 Y 0.66738 0.33262 0.28109 1.00000
  Ho1 Ho 0.74829 0.74829 0.00000 1.00000
  Ho2 Ho 0.25171 0.25171 0.00000 1.00000
  Ho3 Ho 0.83313 0.16687 0.72465 1.00000
  Ho4 Ho 0.16687 0.83313 0.27535 1.00000
  Ho5 Ho 0.50000 0.50000 0.50000 1.00000
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