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Tb3Ce3ScSe8

Alexandria ALEX

Alex-ID: agm044374433 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb3Ce3ScSe8
Alex-ID
agm044374433
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
397.20
ų
Cell a
8.2941
Å
Cell b
8.2941
Å
Cell c
8.2941
Å
α angle
59.32
°
β angle
59.32
°
γ angle
59.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce3ScSe8
Tb
3.00 · 20.0%
Ce
3.00 · 20.0%
Sc
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.8169
eV/atom
Corrected total energy
-93.2077
eV
Raw total energy
-93.2077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7044
Total magnetisation
3.8025
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tb5Se6 Sc5Se6 Tb3Se4 CeSe

Computed at

2025-02-12 22:45:20

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: agm044374433).

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 agm044374433
data_agm044374433
_cell_length_a     8.29405
_cell_length_b     8.29405
_cell_length_c     8.29405
_cell_angle_alpha  59.32038
_cell_angle_beta   59.32038
_cell_angle_gamma  59.32038
_cell_volume       397.20316
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.75333 0.75333 0.75333 1.00000
  Se2 Se 0.24667 0.24667 0.24667 1.00000
  Se3 Se 0.25828 0.25828 0.74812 1.00000
  Se4 Se 0.74172 0.74172 0.25188 1.00000
  Se5 Se 0.74812 0.25828 0.25828 1.00000
  Se6 Se 0.25188 0.74172 0.74172 1.00000
  Se7 Se 0.25828 0.74812 0.25828 1.00000
  Se8 Se 0.74172 0.25188 0.74172 1.00000
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