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TbCe2SmSb4

Alexandria ALEX

Alex-ID: agm004843422 · Space group: P2/m (#10)

Basic Information

Formula
TbCe2SmSb4
Alex-ID
agm004843422
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
252.17
ų
Cell a
4.4639
Å
Cell b
7.7441
Å
Cell c
7.7355
Å
α angle
70.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2SmSb4
Tb
1.00 · 12.5%
Ce
2.00 · 25.0%
Sm
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.1041
eV/atom
Corrected total energy
-46.5457
eV
Raw total energy
-46.5457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.0053
Total magnetisation
1.5439
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeSmSb2 Tb2CeSb3 CeSb

Computed at

2023-01-28 18:13:16.846034

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: agm004843422).

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 agm004843422
data_agm004843422
_cell_length_a     4.46386
_cell_length_b     7.74405
_cell_length_c     7.73547
_cell_angle_alpha  70.56900
_cell_angle_beta   89.99974
_cell_angle_gamma  89.99971
_cell_volume       252.17242
_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 0.49999 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 1.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Sb1 Sb 0.00000 0.74815 0.74855 1.00000
  Sb2 Sb 1.00000 0.25185 0.25145 1.00000
  Sb3 Sb 0.50000 0.74662 0.25322 1.00000
  Sb4 Sb 0.50000 0.25339 0.74678 1.00000
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