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Tb2ScCd6

Alexandria ALEX

Alex-ID: agm005604267 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb2ScCd6
Alex-ID
agm005604267
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
214.10
ų
Cell a
3.3558
Å
Cell b
8.5832
Å
Cell c
8.5832
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ScCd6
Tb
2.00 · 22.2%
Sc
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.2786
eV/atom
Corrected total energy
-23.6452
eV
Raw total energy
-23.6452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8469
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

TbCd2 TbCd3 ScCd

Computed at

2023-07-09 11:33:54.141257

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: agm005604267).

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 agm005604267
data_agm005604267
_cell_length_a     3.35576
_cell_length_b     8.58323
_cell_length_c     8.58325
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       214.10388
_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 0.33333 0.66667 1.00000
  Tb2 Tb 1.00000 0.66667 0.33333 1.00000
  Sc1 Sc 0.00000 0.00000 1.00000 1.00000
  Cd1 Cd 0.50000 0.32922 0.32922 1.00000
  Cd2 Cd 0.50000 0.67078 0.67078 1.00000
  Cd3 Cd 0.50000 0.00000 0.67078 1.00000
  Cd4 Cd 0.50000 0.67078 1.00000 1.00000
  Cd5 Cd 0.50000 0.32922 0.00000 1.00000
  Cd6 Cd 0.50000 1.00000 0.32922 1.00000
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