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Tb3Ce(SmSb3)2

Alexandria ALEX

Alex-ID: agm030556599 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ce(SmSb3)2
Alex-ID
agm030556599
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.67
ų
Cell a
9.9235
Å
Cell b
9.9235
Å
Cell c
8.8838
Å
α angle
77.11
°
β angle
77.11
°
γ angle
25.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce(SmSb3)2
Tb
3.00 · 25.0%
Ce
1.00 · 8.3%
Sm
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.1410
eV/atom
Corrected total energy
-67.7047
eV
Raw total energy
-67.7047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.4354
Total magnetisation
0.7181
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

CeSm2Sb3 Tb2CeSb3 Tb3SmSb4

Computed at

2024-08-25 00:04:27.614233

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: agm030556599).

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 agm030556599
data_agm030556599
_cell_length_a     9.92353
_cell_length_b     9.92353
_cell_length_c     8.88379
_cell_angle_alpha  77.11054
_cell_angle_beta   77.11054
_cell_angle_gamma  25.87638
_cell_volume       371.67348
_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 0.83285 0.83285 0.83250 1.00000
  Tb3 Tb 0.16715 0.16715 0.16750 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.83253 0.83253 0.33476 1.00000
  Sm2 Sm 0.16747 0.16747 0.66524 1.00000
  Sb1 Sb 0.33263 0.33263 0.08048 1.00000
  Sb2 Sb 0.66546 0.66546 0.41421 1.00000
  Sb3 Sb 0.66737 0.66737 0.91952 1.00000
  Sb4 Sb 0.99913 0.99913 0.74768 1.00000
  Sb5 Sb 0.00087 0.00087 0.25232 1.00000
  Sb6 Sb 0.33454 0.33454 0.58579 1.00000
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