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Y5Ho6Th

Alexandria ALEX

Alex-ID: agm003676022 · Space group: C2/m (#12)

Basic Information

Formula
Y5Ho6Th
Alex-ID
agm003676022
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.16
ų
Cell a
11.7776
Å
Cell b
6.1538
Å
Cell c
6.1513
Å
α angle
59.99
°
β angle
85.01
°
γ angle
79.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Ho6Th
Y
5.00 · 41.7%
Ho
6.00 · 50.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
0.0281
eV/atom
Corrected total energy
-66.8718
eV
Raw total energy
-66.8718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

YHo8 Ho2Th Y5Ho

Computed at

2022-04-10 04:50:08.124152

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: agm003676022).

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 agm003676022
data_agm003676022
_cell_length_a     11.77761
_cell_length_b     6.15378
_cell_length_c     6.15131
_cell_angle_alpha  59.98669
_cell_angle_beta   85.00828
_cell_angle_gamma  79.98223
_cell_volume       380.16036
_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 0.50000 0.16737 0.66527 1.00000
  Y2 Y 0.00000 0.33328 0.33345 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 1.00000 0.66672 0.66655 1.00000
  Y5 Y 0.50000 0.83263 0.33473 1.00000
  Ho1 Ho 0.75068 0.08277 0.32947 1.00000
  Ho2 Ho 0.24932 0.58775 0.32947 1.00000
  Ho3 Ho 0.24918 0.24646 0.00000 1.00000
  Ho4 Ho 0.75082 0.75354 1.00000 1.00000
  Ho5 Ho 0.75068 0.41225 0.67053 1.00000
  Ho6 Ho 0.24932 0.91723 0.67053 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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