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Tb6ThSc3

Alexandria ALEX

Alex-ID: agm006019607 · Space group: R32 (#155)

Basic Information

Formula
Tb6ThSc3
Alex-ID
agm006019607
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
304.74
ų
Cell a
9.6269
Å
Cell b
9.6269
Å
Cell c
6.7312
Å
α angle
44.35
°
β angle
44.35
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6ThSc3
Tb
6.00 · 60.0%
Th
1.00 · 10.0%
Sc
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2022
eV/atom
Formation energy
0.1997
eV/atom
Corrected total energy
-52.2140
eV
Raw total energy
-52.2140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0421
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

Tb Tb2Th Sc

Computed at

2023-09-21 11:13:34

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: agm006019607).

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 agm006019607
data_agm006019607
_cell_length_a     9.62691
_cell_length_b     9.62692
_cell_length_c     6.73115
_cell_angle_alpha  44.34855
_cell_angle_beta   44.34854
_cell_angle_gamma  59.99998
_cell_volume       304.73822
_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 0.90022 0.56068 0.29960 1.00000
  Tb2 Tb 0.23951 0.90022 0.29960 1.00000
  Tb3 Tb 0.56068 0.23951 0.29960 1.00000
  Tb4 Tb 0.06260 0.40011 0.79972 1.00000
  Tb5 Tb 0.73758 0.06260 0.79972 1.00000
  Tb6 Tb 0.40011 0.73758 0.79972 1.00000
  Th1 Th 0.89996 0.89996 0.30011 1.00000
  Sc1 Sc 0.39978 0.39978 0.80065 1.00000
  Sc2 Sc 0.63658 0.63658 0.09026 1.00000
  Sc3 Sc 0.16298 0.16298 0.51105 1.00000
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