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Y8Tm6Th

Alexandria ALEX

Alex-ID: agm006014579 · Space group: R-3 (#148)

Basic Information

Formula
Y8Tm6Th
Alex-ID
agm006014579
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
480.18
ų
Cell a
8.9771
Å
Cell b
8.9771
Å
Cell c
8.6139
Å
α angle
58.60
°
β angle
58.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Tm6Th
Y
8.00 · 53.3%
Tm
6.00 · 40.0%
Th
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
0.1317
eV/atom
Corrected total energy
-83.9809
eV
Raw total energy
-83.9809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.0714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

Y5Tm YTm2 Tm2Th

Computed at

2023-08-31 21:32:03.439976

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: agm006014579).

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 agm006014579
data_agm006014579
_cell_length_a     8.97708
_cell_length_b     8.97708
_cell_length_c     8.61393
_cell_angle_alpha  58.59532
_cell_angle_beta   58.59533
_cell_angle_gamma  60.00000
_cell_volume       480.17685
_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 0.88810 0.28313 0.58259 1.00000
  Y2 Y 0.75382 0.11190 0.41741 1.00000
  Y3 Y 0.71687 0.75382 0.41741 1.00000
  Y4 Y 0.42244 0.42244 0.73269 1.00000
  Y5 Y 0.57756 0.57756 0.26732 1.00000
  Y6 Y 0.28313 0.24618 0.58259 1.00000
  Y7 Y 0.24618 0.88810 0.58259 1.00000
  Y8 Y 0.11190 0.71687 0.41741 1.00000
  Tm1 Tm 0.10279 0.53711 0.12311 1.00000
  Tm2 Tm 0.76300 0.89721 0.87689 1.00000
  Tm3 Tm 0.46289 0.76300 0.87689 1.00000
  Tm4 Tm 0.53711 0.23700 0.12311 1.00000
  Tm5 Tm 0.23700 0.10279 0.12311 1.00000
  Tm6 Tm 0.89721 0.46289 0.87689 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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