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Tb2SmSe3

Alexandria ALEX

Alex-ID: agm030486848 · Space group: C2/m (#12)

Basic Information

Formula
Tb2SmSe3
Alex-ID
agm030486848
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.03
ų
Cell a
9.2097
Å
Cell b
9.2097
Å
Cell c
8.2572
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmSe3
Tb
4.00 · 33.3%
Sm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.7850
eV/atom
Corrected total energy
-70.3397
eV
Raw total energy
-70.3397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
6.5858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

Tb4SmSe5 Tb3Sm2Se5

Computed at

2024-12-09 15:41:11

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: agm030486848).

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 agm030486848
data_agm030486848
_cell_length_a     9.20972
_cell_length_b     9.20972
_cell_length_c     8.25722
_cell_angle_alpha  76.98607
_cell_angle_beta   103.01393
_cell_angle_gamma  154.15716
_cell_volume       297.03363
_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 0.00000 1.00000
  Tb2 Tb 0.16855 0.83145 0.33370 1.00000
  Tb3 Tb 0.83145 0.16855 0.66630 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.16773 0.83227 0.83507 1.00000
  Sm2 Sm 0.83227 0.16773 0.16493 1.00000
  Se1 Se 0.66570 0.33430 0.57840 1.00000
  Se2 Se 0.33550 0.66450 0.91257 1.00000
  Se3 Se 0.33430 0.66570 0.42160 1.00000
  Se4 Se 0.00198 0.99802 0.25118 1.00000
  Se5 Se 0.99802 0.00198 0.74882 1.00000
  Se6 Se 0.66450 0.33550 0.08743 1.00000
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