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Tb6US12

Alexandria ALEX

Alex-ID: agm006095366 · Space group: R-3 (#148)

Basic Information

Formula
Tb6US12
Alex-ID
agm006095366
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
468.51
ų
Cell a
7.8720
Å
Cell b
7.8720
Å
Cell c
7.8720
Å
α angle
98.81
°
β angle
98.81
°
γ angle
98.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6US12
Tb
6.00 · 31.6%
U
1.00 · 5.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-2.2819
eV/atom
Corrected total energy
-131.9679
eV
Raw total energy
-124.0063
eV

Electronic Structure

Indirect band gap
0.8162
eV
Direct band gap
0.8348
eV
DOS at Fermi level
-0.4179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

US3 Tb2S3

Computed at

2023-08-30 00:34:29.863322

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: agm006095366).

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 agm006095366
data_agm006095366
_cell_length_a     7.87199
_cell_length_b     7.87199
_cell_length_c     7.87199
_cell_angle_alpha  98.81110
_cell_angle_beta   98.81111
_cell_angle_gamma  98.81110
_cell_volume       468.50962
_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 0.14428 0.32412 0.63263 1.00000
  Tb2 Tb 0.67588 0.36737 0.85572 1.00000
  Tb3 Tb 0.36737 0.85572 0.67588 1.00000
  Tb4 Tb 0.85572 0.67588 0.36737 1.00000
  Tb5 Tb 0.32412 0.63263 0.14428 1.00000
  Tb6 Tb 0.63263 0.14428 0.32412 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  S1 S 0.42366 0.17650 0.58147 1.00000
  S2 S 0.17650 0.58147 0.42366 1.00000
  S3 S 0.58147 0.42366 0.17650 1.00000
  S4 S 0.57634 0.82350 0.41853 1.00000
  S5 S 0.82350 0.41853 0.57634 1.00000
  S6 S 0.41853 0.57634 0.82350 1.00000
  S7 S 0.02969 0.92627 0.67949 1.00000
  S8 S 0.32051 0.97031 0.07373 1.00000
  S9 S 0.07373 0.32051 0.97031 1.00000
  S10 S 0.97031 0.07373 0.32051 1.00000
  S11 S 0.67949 0.02969 0.92627 1.00000
  S12 S 0.92627 0.67949 0.02969 1.00000
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