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Tb4DyThSb6

Alexandria ALEX

Alex-ID: agm081576858 · Space group: C2/m (#12)

Basic Information

Formula
Tb4DyThSb6
Alex-ID
agm081576858
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.22
ų
Cell a
9.8765
Å
Cell b
9.8765
Å
Cell c
8.8366
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4DyThSb6
Tb
4.00 · 33.3%
Dy
1.00 · 8.3%
Th
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.1126
eV/atom
Corrected total energy
-68.6407
eV
Raw total energy
-68.6406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_126_spg12

Decomposition

Dy5ThSb6 Tb5ThSb6

Computed at

2025-02-26 02:36:46

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: agm081576858).

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 agm081576858
data_agm081576858
_cell_length_a     9.87645
_cell_length_b     9.87645
_cell_length_c     8.83656
_cell_angle_alpha  77.04636
_cell_angle_beta   102.95364
_cell_angle_gamma  154.11414
_cell_volume       366.22323
_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 0.83343 0.16657 0.66856 1.00000
  Tb2 Tb 0.16657 0.83343 0.33144 1.00000
  Tb3 Tb 0.16857 0.83143 0.83599 1.00000
  Tb4 Tb 0.83143 0.16857 0.16401 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.33415 0.66585 0.91702 1.00000
  Sb2 Sb 0.66585 0.33415 0.08298 1.00000
  Sb3 Sb 0.99916 0.00084 0.24403 1.00000
  Sb4 Sb 0.00084 0.99916 0.75597 1.00000
  Sb5 Sb 0.66837 0.33163 0.58404 1.00000
  Sb6 Sb 0.33163 0.66837 0.41596 1.00000
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