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Y2Ho6Th

Alexandria ALEX

Alex-ID: agm024342134 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho6Th
Alex-ID
agm024342134
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.20
ų
Cell a
9.4374
Å
Cell b
9.4374
Å
Cell c
9.4954
Å
α angle
64.73
°
β angle
115.27
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho6Th
Y
2.00 · 22.2%
Ho
6.00 · 66.7%
Th
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-47.8592
eV
Raw total energy
-47.8592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
12.4419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_319_spg71

Decomposition

YHo8 Ho2Th Y5Ho

Computed at

2025-03-13 02:49:16

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: agm024342134).

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 agm024342134
data_agm024342134
_cell_length_a     9.43736
_cell_length_b     9.43736
_cell_length_c     9.49544
_cell_angle_alpha  64.73191
_cell_angle_beta   115.26809
_cell_angle_gamma  158.17044
_cell_volume       283.20172
_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 0.85281 0.14719 0.33352 1.00000
  Y2 Y 0.14719 0.85281 0.66648 1.00000
  Ho1 Ho 0.33517 0.66483 0.99497 1.00000
  Ho2 Ho 0.66483 0.33517 0.00503 1.00000
  Ho3 Ho 0.81555 0.18445 0.66555 1.00000
  Ho4 Ho 0.18445 0.81555 0.33445 1.00000
  Ho5 Ho 0.51863 0.48137 0.32843 1.00000
  Ho6 Ho 0.48137 0.51863 0.67157 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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