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Tb3Sc2Cd7

Alexandria ALEX

Alex-ID: agm101246715 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Sc2Cd7
Alex-ID
agm101246715
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
294.57
ų
Cell a
10.1955
Å
Cell b
10.1955
Å
Cell c
10.1955
Å
α angle
33.95
°
β angle
33.95
°
γ angle
33.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sc2Cd7
Tb
3.00 · 25.0%
Sc
2.00 · 16.7%
Cd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.2024
eV/atom
Corrected total energy
-35.4540
eV
Raw total energy
-35.4540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9698
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

TbCd2 ScCd TbCd

Computed at

2025-05-17 11:36:56

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: agm101246715).

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 agm101246715
data_agm101246715
_cell_length_a     10.19552
_cell_length_b     10.19552
_cell_length_c     10.19552
_cell_angle_alpha  33.94753
_cell_angle_beta   33.94753
_cell_angle_gamma  33.94753
_cell_volume       294.57364
_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
  Tb2 Tb 0.86053 0.86053 0.86053 1.00000
  Tb3 Tb 0.13947 0.13947 0.13947 1.00000
  Sc1 Sc 0.66715 0.66715 0.66715 1.00000
  Sc2 Sc 0.33285 0.33285 0.33285 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.41151 0.41151 0.92002 1.00000
  Cd3 Cd 0.92002 0.41151 0.41151 1.00000
  Cd4 Cd 0.41151 0.92002 0.41151 1.00000
  Cd5 Cd 0.58849 0.58849 0.07998 1.00000
  Cd6 Cd 0.58849 0.07998 0.58849 1.00000
  Cd7 Cd 0.07998 0.58849 0.58849 1.00000
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