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Y2Ho8Th3

Alexandria ALEX

Alex-ID: agm005605441 · Space group: Immm (#71)

Basic Information

Formula
Y2Ho8Th3
Alex-ID
agm005605441
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
420.30
ų
Cell a
5.6074
Å
Cell b
6.7579
Å
Cell c
11.9269
Å
α angle
106.46
°
β angle
103.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho8Th3
Y
2.00 · 15.4%
Ho
8.00 · 61.5%
Th
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
0.1639
eV/atom
Corrected total energy
-69.6911
eV
Raw total energy
-69.6911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
21.3191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_363_spg71

Decomposition

YHo8 Ho2Th Y5Ho

Computed at

2023-06-16 17:27:55.139146

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: agm005605441).

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 agm005605441
data_agm005605441
_cell_length_a     5.60741
_cell_length_b     6.75789
_cell_length_c     11.92691
_cell_angle_alpha  106.45682
_cell_angle_beta   103.55786
_cell_angle_gamma  89.99981
_cell_volume       420.29751
_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 0.72426 0.72389 0.44779 1.00000
  Y2 Y 0.27574 0.27611 0.55221 1.00000
  Ho1 Ho 0.42458 0.42498 0.84996 1.00000
  Ho2 Ho 0.57542 0.57502 0.15004 1.00000
  Ho3 Ho 0.31741 0.81794 0.63587 1.00000
  Ho4 Ho 0.68259 0.18206 0.36413 1.00000
  Ho5 Ho 0.15050 0.88879 0.29959 1.00000
  Ho6 Ho 0.15050 0.41080 0.29959 1.00000
  Ho7 Ho 0.84950 0.58920 0.70041 1.00000
  Ho8 Ho 0.84950 0.11121 0.70041 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 1.00000 0.26757 0.00000 1.00000
  Th3 Th 0.00000 0.73243 1.00000 1.00000
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