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Tb(YTh2)6

Alexandria ALEX

Alex-ID: agm006114860 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb(YTh2)6
Alex-ID
agm006114860
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
638.24
ų
Cell a
8.7496
Å
Cell b
8.7496
Å
Cell c
8.7496
Å
α angle
99.57
°
β angle
99.57
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(YTh2)6
Tb
1.00 · 5.3%
Y
6.00 · 31.6%
Th
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2632
eV/atom
Formation energy
0.2504
eV/atom
Corrected total energy
-127.7225
eV
Raw total energy
-127.7225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.7230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Tb2Th3 Y2Th3 Th

Computed at

2023-08-30 03:34:43.386147

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: agm006114860).

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 agm006114860
data_agm006114860
_cell_length_a     8.74961
_cell_length_b     8.74961
_cell_length_c     8.74961
_cell_angle_alpha  99.56986
_cell_angle_beta   99.56985
_cell_angle_gamma  99.56986
_cell_volume       638.23845
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.90009 0.33883 0.90009 1.00000
  Y2 Y 0.90009 0.90009 0.33883 1.00000
  Y3 Y 0.33883 0.90009 0.90009 1.00000
  Y4 Y 0.09991 0.09991 0.66117 1.00000
  Y5 Y 0.09991 0.66117 0.09991 1.00000
  Y6 Y 0.66117 0.09991 0.09991 1.00000
  Th1 Th 0.75215 0.24785 0.50000 1.00000
  Th2 Th 0.34974 0.08222 0.34974 1.00000
  Th3 Th 0.34974 0.34974 0.08222 1.00000
  Th4 Th 0.91778 0.65026 0.65026 1.00000
  Th5 Th 0.65026 0.65026 0.91778 1.00000
  Th6 Th 0.65026 0.91778 0.65026 1.00000
  Th7 Th 0.50000 0.75215 0.24785 1.00000
  Th8 Th 0.24785 0.50000 0.75215 1.00000
  Th9 Th 0.24785 0.75215 0.50000 1.00000
  Th10 Th 0.50000 0.24785 0.75215 1.00000
  Th11 Th 0.75215 0.50000 0.24785 1.00000
  Th12 Th 0.08222 0.34974 0.34974 1.00000
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