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Tb(YTh3)2

Alexandria ALEX

Alex-ID: agm005659744 · Space group: C2/m (#12)

Basic Information

Formula
Tb(YTh3)2
Alex-ID
agm005659744
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.06
ų
Cell a
9.2466
Å
Cell b
7.0307
Å
Cell c
8.2855
Å
α angle
115.10
°
β angle
45.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(YTh3)2
Tb
1.00 · 11.1%
Y
2.00 · 22.2%
Th
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2936
eV/atom
Formation energy
0.2824
eV/atom
Corrected total energy
-59.5508
eV
Raw total energy
-59.5508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2916_spg12

Decomposition

Tb2Th3 Y2Th3 Th

Computed at

2023-07-10 14:24:28.326581

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: agm005659744).

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 agm005659744
data_agm005659744
_cell_length_a     9.24660
_cell_length_b     7.03067
_cell_length_c     8.28551
_cell_angle_alpha  115.10478
_cell_angle_beta   45.28608
_cell_angle_gamma  89.99999
_cell_volume       307.06409
_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 0.29361 0.29396 0.58791 1.00000
  Y2 Y 0.70639 0.70604 0.41209 1.00000
  Th1 Th 0.79960 0.16153 0.84808 1.00000
  Th2 Th 0.64331 0.32726 0.65453 1.00000
  Th3 Th 0.79960 0.68655 0.84808 1.00000
  Th4 Th 0.20040 0.83847 0.15192 1.00000
  Th5 Th 0.35669 0.67274 0.34547 1.00000
  Th6 Th 0.20040 0.31345 0.15192 1.00000
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