Navigation

HEAS Data Platform · Materials Science Database

Tb3Pr3SmSe8

Alexandria ALEX

Alex-ID: agm047992383 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Pr3SmSe8
Alex-ID
agm047992383
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
409.44
ų
Cell a
8.3299
Å
Cell b
8.3299
Å
Cell c
8.3299
Å
α angle
60.08
°
β angle
60.08
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr3SmSe8
Tb
3.00 · 20.0%
Pr
3.00 · 20.0%
Sm
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.8583
eV/atom
Corrected total energy
-88.7715
eV
Raw total energy
-88.7715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tb3(SmSe3)2 Tb3(PrSe3)2 Pr4SmSe5

Computed at

2025-02-12 23:12:28

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: agm047992383).

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 agm047992383
data_agm047992383
_cell_length_a     8.32989
_cell_length_b     8.32989
_cell_length_c     8.32989
_cell_angle_alpha  60.08050
_cell_angle_beta   60.08050
_cell_angle_gamma  60.08050
_cell_volume       409.44360
_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 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24526 0.24526 0.24526 1.00000
  Se2 Se 0.75474 0.75474 0.75474 1.00000
  Se3 Se 0.74727 0.74727 0.24332 1.00000
  Se4 Se 0.25273 0.25273 0.75668 1.00000
  Se5 Se 0.24332 0.74727 0.74727 1.00000
  Se6 Se 0.75668 0.25273 0.25273 1.00000
  Se7 Se 0.74727 0.24332 0.74727 1.00000
  Se8 Se 0.25273 0.75668 0.25273 1.00000
Get direct link