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Y6HoTh2

Alexandria ALEX

Alex-ID: agm005632101 · Space group: C2/c (#15)

Basic Information

Formula
Y6HoTh2
Alex-ID
agm005632101
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
588.14
ų
Cell a
9.0591
Å
Cell b
8.9422
Å
Cell c
8.9422
Å
α angle
82.74
°
β angle
64.46
°
γ angle
64.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6HoTh2
Y
12.00 · 66.7%
Ho
2.00 · 11.1%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
0.0974
eV/atom
Corrected total energy
-114.6493
eV
Raw total energy
-114.6493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1109
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1986_spg15

Decomposition

Ho2Th Y5Ho Y2Th

Computed at

2023-07-10 17:37:11.586790

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: agm005632101).

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 agm005632101
data_agm005632101
_cell_length_a     9.05905
_cell_length_b     8.94220
_cell_length_c     8.94220
_cell_angle_alpha  82.73598
_cell_angle_beta   64.45752
_cell_angle_gamma  64.45753
_cell_volume       588.13724
_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 0.47762 0.31738 0.52164 1.00000
  Y2 Y 0.02238 0.47836 0.68261 1.00000
  Y3 Y 0.52238 0.68261 0.47836 1.00000
  Y4 Y 0.97762 0.52164 0.31738 1.00000
  Y5 Y 0.18686 0.06128 0.71666 1.00000
  Y6 Y 0.31314 0.28334 0.93872 1.00000
  Y7 Y 0.81314 0.93872 0.28334 1.00000
  Y8 Y 0.68686 0.71666 0.06128 1.00000
  Y9 Y 0.86404 0.30334 0.10748 1.00000
  Y10 Y 0.63596 0.89252 0.69666 1.00000
  Y11 Y 0.13596 0.69666 0.89252 1.00000
  Y12 Y 0.36404 0.10748 0.30334 1.00000
  Ho1 Ho 0.25000 0.92109 0.07891 1.00000
  Ho2 Ho 0.75000 0.07891 0.92109 1.00000
  Th1 Th 0.39027 0.50013 0.18796 1.00000
  Th2 Th 0.10973 0.81204 0.49987 1.00000
  Th3 Th 0.60973 0.49987 0.81204 1.00000
  Th4 Th 0.89027 0.18796 0.50013 1.00000
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