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YbY2Th9

Alexandria ALEX

Alex-ID: agm101693243 · Space group: P6/mmm (#191)

Basic Information

Formula
YbY2Th9
Alex-ID
agm101693243
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
391.78
ų
Cell a
11.3525
Å
Cell b
11.3525
Å
Cell c
3.5102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbY2Th9
Yb
1.00 · 8.3%
Y
2.00 · 16.7%
Th
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
0.0868
eV/atom
Corrected total energy
-80.2123
eV
Raw total energy
-80.2123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.7180
Total magnetisation
0.1587
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

Y2Th3 Yb3Y Th

Computed at

2025-05-24 02:16:03

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: agm101693243).

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 agm101693243
data_agm101693243
_cell_length_a     11.35254
_cell_length_b     11.35254
_cell_length_c     3.51018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.78351
_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
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66667 0.33333 0.00000 1.00000
  Y2 Y 0.33333 0.66667 0.00000 1.00000
  Th1 Th 0.82601 0.65203 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.50000 0.00000 0.00000 1.00000
  Th4 Th 0.82601 0.17399 0.50000 1.00000
  Th5 Th 0.17399 0.34797 0.50000 1.00000
  Th6 Th 0.65203 0.82601 0.50000 1.00000
  Th7 Th 0.17399 0.82601 0.50000 1.00000
  Th8 Th 0.50000 0.50000 0.00000 1.00000
  Th9 Th 0.34797 0.17399 0.50000 1.00000
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