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TbCe2SmSe4

Alexandria ALEX

Alex-ID: agm040901033 · Space group: Imma (#74)

Basic Information

Formula
TbCe2SmSe4
Alex-ID
agm040901033
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
410.15
ų
Cell a
8.3401
Å
Cell b
8.3401
Å
Cell c
8.3401
Å
α angle
120.10
°
β angle
119.92
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2SmSe4
Tb
2.00 · 12.5%
Ce
4.00 · 25.0%
Sm
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.8121
eV/atom
Corrected total energy
-99.3655
eV
Raw total energy
-99.3655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
26.2431
Total magnetisation
3.8909
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ce2SmSe3 Tb3Ce2Se5 Ce2Sm3Se5

Computed at

2025-01-01 05:51:57

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: agm040901033).

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 agm040901033
data_agm040901033
_cell_length_a     8.34010
_cell_length_b     8.34010
_cell_length_c     8.34010
_cell_angle_alpha  120.09926
_cell_angle_beta   119.91775
_cell_angle_gamma  89.98534
_cell_volume       410.14855
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75751 0.25084 0.50667 1.00000
  Se2 Se 0.24418 0.25084 0.99333 1.00000
  Se3 Se 0.75582 0.74916 0.00667 1.00000
  Se4 Se 0.24249 0.74916 0.49333 1.00000
  Se5 Se 0.24661 0.24833 0.50171 1.00000
  Se6 Se 0.24661 0.74490 0.99829 1.00000
  Se7 Se 0.75339 0.25510 0.00171 1.00000
  Se8 Se 0.75339 0.75167 0.49829 1.00000
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