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Tb3(ThIn4)2

Alexandria ALEX

Alex-ID: agm010219949 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(ThIn4)2
Alex-ID
agm010219949
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.64
ų
Cell a
9.7524
Å
Cell b
9.7524
Å
Cell c
8.0360
Å
α angle
89.24
°
β angle
89.24
°
γ angle
27.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(ThIn4)2
Tb
3.00 · 23.1%
Th
2.00 · 15.4%
In
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.2641
eV/atom
Corrected total energy
-54.3322
eV
Raw total energy
-54.3322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_635_spg2

Decomposition

Tb3In5 Th3In5 TbIn

Computed at

2024-06-24 11:16:21.099385

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: agm010219949).

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 agm010219949
data_agm010219949
_cell_length_a     9.75237
_cell_length_b     9.75237
_cell_length_c     8.03601
_cell_angle_alpha  89.23629
_cell_angle_beta   89.23629
_cell_angle_gamma  27.81864
_cell_volume       356.64258
_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 0.50000 1.00000
  Tb2 Tb 0.53464 0.53464 0.19516 1.00000
  Tb3 Tb 0.46536 0.46536 0.80484 1.00000
  Th1 Th 0.77051 0.77051 0.32611 1.00000
  Th2 Th 0.22949 0.22949 0.67389 1.00000
  In1 In 0.07216 0.07216 0.89797 1.00000
  In2 In 0.92784 0.92784 0.10203 1.00000
  In3 In 0.14711 0.14711 0.29098 1.00000
  In4 In 0.85289 0.85289 0.70902 1.00000
  In5 In 0.32332 0.32332 0.03899 1.00000
  In6 In 0.38505 0.38505 0.43908 1.00000
  In7 In 0.61495 0.61495 0.56092 1.00000
  In8 In 0.67668 0.67668 0.96101 1.00000
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