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Tb2CeSmSb4

Alexandria ALEX

Alex-ID: agm033804190 · Space group: Imma (#74)

Basic Information

Formula
Tb2CeSmSb4
Alex-ID
agm033804190
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
496.57
ų
Cell a
8.8875
Å
Cell b
8.8875
Å
Cell c
8.8875
Å
α angle
119.94
°
β angle
120.02
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeSmSb4
Tb
4.00 · 25.0%
Ce
2.00 · 12.5%
Sm
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.1305
eV/atom
Corrected total energy
-90.9107
eV
Raw total energy
-90.9107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
14.2006
Total magnetisation
1.4155
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeSm2Sb3 Tb2CeSb3 Tb3SmSb4

Computed at

2025-01-01 04:54:07

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: agm033804190).

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 agm033804190
data_agm033804190
_cell_length_a     8.88752
_cell_length_b     8.88752
_cell_length_c     8.88752
_cell_angle_alpha  119.93822
_cell_angle_beta   120.01512
_cell_angle_gamma  90.04043
_cell_volume       496.56912
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.74837 0.25151 0.49686 1.00000
  Sb2 Sb 0.25465 0.25151 0.00314 1.00000
  Sb3 Sb 0.74535 0.74849 0.99686 1.00000
  Sb4 Sb 0.25163 0.74849 0.50314 1.00000
  Sb5 Sb 0.74874 0.25176 0.00302 1.00000
  Sb6 Sb 0.74874 0.74572 0.49698 1.00000
  Sb7 Sb 0.25126 0.25428 0.50302 1.00000
  Sb8 Sb 0.25126 0.74824 0.99698 1.00000
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