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Tb6ThIn3

Alexandria ALEX

Alex-ID: agm006089869 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb6ThIn3
Alex-ID
agm006089869
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
578.38
ų
Cell a
5.1961
Å
Cell b
10.0156
Å
Cell c
11.2917
Å
α angle
100.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6ThIn3
Tb
12.00 · 60.0%
Th
2.00 · 10.0%
In
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-92.4082
eV
Raw total energy
-92.4082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0430
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_1125_spg11

Decomposition

Tb2In Th

Computed at

2023-09-15 12:20:38

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: agm006089869).

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 agm006089869
data_agm006089869
_cell_length_a     5.19605
_cell_length_b     10.01556
_cell_length_c     11.29173
_cell_angle_alpha  100.18175
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       578.38300
_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 0.25000 0.45253 0.09618 1.00000
  Tb2 Tb 0.75000 0.54747 0.90382 1.00000
  Tb3 Tb 0.25000 0.13919 0.22225 1.00000
  Tb4 Tb 0.75000 0.86081 0.77775 1.00000
  Tb5 Tb 0.25000 0.64121 0.69215 1.00000
  Tb6 Tb 0.75000 0.35879 0.30785 1.00000
  Tb7 Tb 0.25000 0.27145 0.51683 1.00000
  Tb8 Tb 0.75000 0.72855 0.48317 1.00000
  Tb9 Tb 0.25000 0.82288 0.28556 1.00000
  Tb10 Tb 0.75000 0.17712 0.71444 1.00000
  Tb11 Tb 0.25000 0.06815 0.90548 1.00000
  Tb12 Tb 0.75000 0.93185 0.09452 1.00000
  Th1 Th 0.25000 0.95384 0.59422 1.00000
  Th2 Th 0.75000 0.04616 0.40578 1.00000
  In1 In 0.25000 0.54135 0.39181 1.00000
  In2 In 0.75000 0.45865 0.60819 1.00000
  In3 In 0.25000 0.35742 0.80683 1.00000
  In4 In 0.75000 0.64258 0.19317 1.00000
  In5 In 0.25000 0.75872 0.97728 1.00000
  In6 In 0.75000 0.24128 0.02272 1.00000
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