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TbTh2

Alexandria ALEX

Alex-ID: agm017360164 · Space group: P2/m (#10)

Basic Information

Formula
TbTh2
Alex-ID
agm017360164
Elements
2
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
386.08
ų
Cell a
7.1334
Å
Cell b
5.0260
Å
Cell c
10.7689
Å
α angle
90.00
°
β angle
90.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTh2
Tb
4.00 · 33.3%
Th
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
0.0525
eV/atom
Corrected total energy
-77.2779
eV
Raw total energy
-77.2779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
18.5248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6678_spg6

Decomposition

Tb2Th3 Th

Computed at

2025-04-14 09:29:53

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: agm017360164).

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 agm017360164
data_agm017360164
_cell_length_a     7.13337
_cell_length_b     5.02604
_cell_length_c     10.76891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.38928
_cell_angle_gamma  90.00000
_cell_volume       386.08449
_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 0.50122 0.00000 0.66664 1.00000
  Tb2 Tb 0.24884 0.50000 0.16531 1.00000
  Tb3 Tb 0.75116 0.50000 0.83469 1.00000
  Tb4 Tb 0.49878 0.00000 0.33336 1.00000
  Th1 Th 0.24694 0.50000 0.83364 1.00000
  Th2 Th 0.75306 0.50000 0.16636 1.00000
  Th3 Th 0.75133 0.50000 0.49752 1.00000
  Th4 Th 0.99770 0.00000 0.33537 1.00000
  Th5 Th 0.24867 0.50000 0.50248 1.00000
  Th6 Th 0.00230 0.00000 0.66463 1.00000
  Th7 Th 0.00000 0.00000 0.00000 1.00000
  Th8 Th 0.50000 0.00000 0.00000 1.00000
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