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Y8Ho6Th

Alexandria ALEX

Alex-ID: agm006014731 · Space group: R-3 (#148)

Basic Information

Formula
Y8Ho6Th
Alex-ID
agm006014731
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
486.00
ų
Cell a
9.0249
Å
Cell b
9.0249
Å
Cell c
8.6384
Å
α angle
58.51
°
β angle
58.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Ho6Th
Y
8.00 · 53.3%
Ho
6.00 · 40.0%
Th
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
0.1276
eV/atom
Corrected total energy
-84.6842
eV
Raw total energy
-84.6841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1460
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

YHo8 Ho2Th Y5Ho

Computed at

2023-08-31 20:28:07.127822

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: agm006014731).

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 agm006014731
data_agm006014731
_cell_length_a     9.02492
_cell_length_b     9.02492
_cell_length_c     8.63836
_cell_angle_alpha  58.50834
_cell_angle_beta   58.50834
_cell_angle_gamma  60.00000
_cell_volume       485.99719
_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 0.88825 0.28181 0.58193 1.00000
  Y2 Y 0.75199 0.11175 0.41807 1.00000
  Y3 Y 0.71819 0.75199 0.41807 1.00000
  Y4 Y 0.42259 0.42259 0.73224 1.00000
  Y5 Y 0.57741 0.57741 0.26776 1.00000
  Y6 Y 0.28181 0.24801 0.58193 1.00000
  Y7 Y 0.24801 0.88825 0.58193 1.00000
  Y8 Y 0.11175 0.71819 0.41807 1.00000
  Ho1 Ho 0.10489 0.53776 0.12453 1.00000
  Ho2 Ho 0.76718 0.89511 0.87547 1.00000
  Ho3 Ho 0.46224 0.76718 0.87547 1.00000
  Ho4 Ho 0.53776 0.23282 0.12453 1.00000
  Ho5 Ho 0.23282 0.10489 0.12453 1.00000
  Ho6 Ho 0.89511 0.46224 0.87547 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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