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Tb3Cd5

Alexandria ALEX

Alex-ID: agm010056830 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Cd5
Alex-ID
agm010056830
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.87
ų
Cell a
9.2037
Å
Cell b
9.2037
Å
Cell c
9.2037
Å
α angle
32.65
°
β angle
32.65
°
γ angle
32.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Cd5
Tb
3.00 · 37.5%
Cd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.2810
eV/atom
Corrected total energy
-20.7631
eV
Raw total energy
-20.7631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1639_spg166

Decomposition

TbCd TbCd2

Computed at

2024-05-09 12:04:13.487570

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: agm010056830).

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 agm010056830
data_agm010056830
_cell_length_a     9.20368
_cell_length_b     9.20368
_cell_length_c     9.20368
_cell_angle_alpha  32.65378
_cell_angle_beta   32.65378
_cell_angle_gamma  32.65378
_cell_volume       201.87019
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.25548 0.25548 0.25548 1.00000
  Tb3 Tb 0.74452 0.74452 0.74452 1.00000
  Cd1 Cd 0.62414 0.62414 0.62414 1.00000
  Cd2 Cd 0.12749 0.12749 0.12749 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Cd4 Cd 0.37586 0.37586 0.37586 1.00000
  Cd5 Cd 0.87251 0.87251 0.87251 1.00000
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