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Tb2ThRu3

Alexandria ALEX

Alex-ID: agm034732447 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2ThRu3
Alex-ID
agm034732447
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
249.32
ų
Cell a
7.7570
Å
Cell b
7.7570
Å
Cell c
6.9011
Å
α angle
89.99
°
β angle
90.01
°
γ angle
36.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ThRu3
Tb
4.00 · 33.3%
Th
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3970
eV/atom
Corrected total energy
-93.7934
eV
Raw total energy
-93.7934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0947
eV
DOS at Fermi level
3.9493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Tb2ThRu3

Computed at

2025-04-14 06:47:32

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: agm034732447).

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 agm034732447
data_agm034732447
_cell_length_a     7.75696
_cell_length_b     7.75696
_cell_length_c     6.90106
_cell_angle_alpha  89.99251
_cell_angle_beta   90.00749
_cell_angle_gamma  36.90035
_cell_volume       249.32033
_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
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.66615 0.66615 0.50000 1.00000
  Tb4 Tb 0.33385 0.33385 0.50000 1.00000
  Th1 Th 0.66303 0.66303 0.00000 1.00000
  Th2 Th 0.33697 0.33697 0.00000 1.00000
  Ru1 Ru 0.16887 0.16939 0.23960 1.00000
  Ru2 Ru 0.50000 0.50000 0.75629 1.00000
  Ru3 Ru 0.83113 0.83061 0.76040 1.00000
  Ru4 Ru 0.16939 0.16887 0.76040 1.00000
  Ru5 Ru 0.83061 0.83113 0.23960 1.00000
  Ru6 Ru 0.50000 0.50000 0.24371 1.00000
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