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TbPr3Sm3Se8

Alexandria ALEX

Alex-ID: agm062980980 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbPr3Sm3Se8
Alex-ID
agm062980980
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
419.25
ų
Cell a
8.4223
Å
Cell b
8.4223
Å
Cell c
8.4223
Å
α angle
59.67
°
β angle
59.67
°
γ angle
59.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3Sm3Se8
Tb
1.00 · 6.7%
Pr
3.00 · 20.0%
Sm
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.8673
eV/atom
Corrected total energy
-89.0890
eV
Raw total energy
-89.0890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Tb3(SmSe3)2 Pr2(SmSe2)3 Tb3(PrSe3)2 Pr4SmSe5

Computed at

2024-12-06 05:48:19

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: agm062980980).

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 agm062980980
data_agm062980980
_cell_length_a     8.42232
_cell_length_b     8.42232
_cell_length_c     8.42232
_cell_angle_alpha  59.66558
_cell_angle_beta   59.66558
_cell_angle_gamma  59.66558
_cell_volume       419.24502
_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 0.50000 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 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.75255 0.75255 0.75255 1.00000
  Se2 Se 0.24745 0.24745 0.24745 1.00000
  Se3 Se 0.25269 0.25269 0.75233 1.00000
  Se4 Se 0.74731 0.74731 0.24767 1.00000
  Se5 Se 0.75233 0.25269 0.25269 1.00000
  Se6 Se 0.24767 0.74731 0.74731 1.00000
  Se7 Se 0.25269 0.75233 0.25269 1.00000
  Se8 Se 0.74731 0.24767 0.74731 1.00000
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