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Tb6Y12Th

Alexandria ALEX

Alex-ID: agm006114854 · Space group: R-3m (#166)

Basic Information

Formula
Tb6Y12Th
Alex-ID
agm006114854
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
636.92
ų
Cell a
8.7112
Å
Cell b
8.7112
Å
Cell c
8.7112
Å
α angle
98.48
°
β angle
98.48
°
γ angle
98.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Y12Th
Tb
6.00 · 31.6%
Y
12.00 · 63.2%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
0.1336
eV/atom
Corrected total energy
-110.2352
eV
Raw total energy
-110.2352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
35.1099
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB6C12_231_spg166

Decomposition

Tb2Y7 Y2Th Tb5Y

Computed at

2023-08-30 03:05:57.684813

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: agm006114854).

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 agm006114854
data_agm006114854
_cell_length_a     8.71125
_cell_length_b     8.71125
_cell_length_c     8.71125
_cell_angle_alpha  98.48338
_cell_angle_beta   98.48339
_cell_angle_gamma  98.48339
_cell_volume       636.91747
_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
  Tb1 Tb 0.14071 0.14067 0.40630 1.00000
  Tb2 Tb 0.85933 0.59370 0.85929 1.00000
  Tb3 Tb 0.59370 0.85929 0.85933 1.00000
  Tb4 Tb 0.85929 0.85933 0.59370 1.00000
  Tb5 Tb 0.14067 0.40630 0.14071 1.00000
  Tb6 Tb 0.40630 0.14071 0.14067 1.00000
  Y1 Y 0.59080 0.16976 0.59076 1.00000
  Y2 Y 0.16976 0.59076 0.59080 1.00000
  Y3 Y 0.59076 0.59080 0.16976 1.00000
  Y4 Y 0.40920 0.83024 0.40924 1.00000
  Y5 Y 0.83024 0.40924 0.40920 1.00000
  Y6 Y 0.40924 0.40920 0.83024 1.00000
  Y7 Y 0.26281 0.00002 0.73717 1.00000
  Y8 Y 0.26283 0.73719 0.99998 1.00000
  Y9 Y 0.99998 0.26283 0.73719 1.00000
  Y10 Y 0.73719 0.99998 0.26283 1.00000
  Y11 Y 0.73717 0.26281 0.00002 1.00000
  Y12 Y 0.00002 0.73717 0.26281 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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