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TbY2Th3

Alexandria ALEX

Alex-ID: agm017754366 · Space group: C2/m (#12)

Basic Information

Formula
TbY2Th3
Alex-ID
agm017754366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.32
ų
Cell a
9.4509
Å
Cell b
9.4509
Å
Cell c
10.1146
Å
α angle
57.68
°
β angle
122.32
°
γ angle
148.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2Th3
Tb
2.00 · 16.7%
Y
4.00 · 33.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
0.0645
eV/atom
Corrected total energy
-78.8775
eV
Raw total energy
-78.8775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
20.9298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4827_spg2

Decomposition

TbYTh2 Y2Th Y2Th3

Computed at

2025-04-14 14:27:32

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: agm017754366).

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 agm017754366
data_agm017754366
_cell_length_a     9.45088
_cell_length_b     9.45088
_cell_length_c     10.11463
_cell_angle_alpha  57.67670
_cell_angle_beta   122.32330
_cell_angle_gamma  148.88710
_cell_volume       388.32021
_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 0.58347 0.41653 0.45903 1.00000
  Tb2 Tb 0.41653 0.58347 0.54097 1.00000
  Y1 Y 0.08344 0.91656 0.20818 1.00000
  Y2 Y 0.91656 0.08344 0.79182 1.00000
  Y3 Y 0.25009 0.74991 0.12545 1.00000
  Y4 Y 0.74991 0.25009 0.87455 1.00000
  Th1 Th 0.91727 0.08273 0.29285 1.00000
  Th2 Th 0.08273 0.91727 0.70715 1.00000
  Th3 Th 0.41675 0.58325 0.04283 1.00000
  Th4 Th 0.58325 0.41675 0.95717 1.00000
  Th5 Th 0.24961 0.75039 0.62362 1.00000
  Th6 Th 0.75039 0.24961 0.37638 1.00000
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