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Tb2SmHoCd4

Alexandria ALEX

Alex-ID: agm033807445 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2SmHoCd4
Alex-ID
agm033807445
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.77
ų
Cell a
9.2159
Å
Cell b
9.2159
Å
Cell c
9.2159
Å
α angle
33.62
°
β angle
33.62
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmHoCd4
Tb
2.00 · 25.0%
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.3051
eV/atom
Corrected total energy
-24.7016
eV
Raw total energy
-24.7016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
11.3584
Total magnetisation
1.1507
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tb2HoCd3 SmCd

Computed at

2024-12-03 00:00:32

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: agm033807445).

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 agm033807445
data_agm033807445
_cell_length_a     9.21588
_cell_length_b     9.21588
_cell_length_c     9.21588
_cell_angle_alpha  33.62155
_cell_angle_beta   33.62155
_cell_angle_gamma  33.62155
_cell_volume       213.77448
_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 0.24927 0.24927 0.24927 1.00000
  Tb2 Tb 0.75073 0.75073 0.75073 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62391 0.62391 0.62391 1.00000
  Cd2 Cd 0.12589 0.12589 0.12589 1.00000
  Cd3 Cd 0.87411 0.87411 0.87411 1.00000
  Cd4 Cd 0.37609 0.37609 0.37609 1.00000
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