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Tb(ZrSc2)6

Alexandria ALEX

Alex-ID: agm003686166 · Space group: R-3m (#166)

Basic Information

Formula
Tb(ZrSc2)6
Alex-ID
agm003686166
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
497.62
ų
Cell a
8.0392
Å
Cell b
8.0392
Å
Cell c
8.0392
Å
α angle
99.09
°
β angle
99.09
°
γ angle
99.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ZrSc2)6
Tb
1.00 · 5.3%
Zr
6.00 · 31.6%
Sc
12.00 · 63.2%

Energy & Stability

Energy above hull
0.4890
eV/atom
Formation energy
0.4656
eV/atom
Corrected total energy
-123.0526
eV
Raw total energy
-123.0526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4032
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB6C12_29_spg166

Decomposition

ZrSc2 Tb

Computed at

2022-04-13 06:05:09.815530

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: agm003686166).

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 agm003686166
data_agm003686166
_cell_length_a     8.03923
_cell_length_b     8.03923
_cell_length_c     8.03923
_cell_angle_alpha  99.08688
_cell_angle_beta   99.08688
_cell_angle_gamma  99.08688
_cell_volume       497.62070
_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 0.00000 1.00000
  Zr1 Zr 0.74785 0.20180 0.20180 1.00000
  Zr2 Zr 0.20180 0.20180 0.74785 1.00000
  Zr3 Zr 0.20180 0.74785 0.20180 1.00000
  Zr4 Zr 0.79820 0.79820 0.25215 1.00000
  Zr5 Zr 0.25215 0.79820 0.79820 1.00000
  Zr6 Zr 0.79820 0.25215 0.79820 1.00000
  Sc1 Sc 0.88048 0.11952 0.50000 1.00000
  Sc2 Sc 0.81147 0.52875 0.52875 1.00000
  Sc3 Sc 0.52875 0.52875 0.81147 1.00000
  Sc4 Sc 0.47125 0.18853 0.47125 1.00000
  Sc5 Sc 0.47125 0.47125 0.18853 1.00000
  Sc6 Sc 0.18853 0.47125 0.47125 1.00000
  Sc7 Sc 0.11952 0.50000 0.88048 1.00000
  Sc8 Sc 0.50000 0.88048 0.11952 1.00000
  Sc9 Sc 0.11952 0.88048 0.50000 1.00000
  Sc10 Sc 0.88048 0.50000 0.11952 1.00000
  Sc11 Sc 0.50000 0.11952 0.88048 1.00000
  Sc12 Sc 0.52875 0.81147 0.52875 1.00000
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