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Tb2Sm4Cd

Alexandria ALEX

Alex-ID: agm017382746 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Sm4Cd
Alex-ID
agm017382746
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.03
ų
Cell a
3.6234
Å
Cell b
3.6234
Å
Cell c
17.0292
Å
α angle
83.90
°
β angle
96.10
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm4Cd
Tb
2.00 · 28.6%
Sm
4.00 · 57.1%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.0729
eV/atom
Corrected total energy
-29.5923
eV
Raw total energy
-29.5923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.8085
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

Tb2Cd Sm

Computed at

2025-04-17 22:42:26

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: agm017382746).

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 agm017382746
data_agm017382746
_cell_length_a     3.62338
_cell_length_b     3.62338
_cell_length_c     17.02924
_cell_angle_alpha  83.89585
_cell_angle_beta   96.10415
_cell_angle_gamma  89.93665
_cell_volume       221.02901
_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 0.78644 0.21356 0.57329 1.00000
  Tb2 Tb 0.21356 0.78644 0.42671 1.00000
  Sm1 Sm 0.93696 0.06304 0.87452 1.00000
  Sm2 Sm 0.06304 0.93696 0.12548 1.00000
  Sm3 Sm 0.63834 0.36166 0.27612 1.00000
  Sm4 Sm 0.36166 0.63834 0.72388 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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