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Tb3Pr4ThSe8

Alexandria ALEX

Alex-ID: agm004725554 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Pr4ThSe8
Alex-ID
agm004725554
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
418.19
ų
Cell a
8.3645
Å
Cell b
8.4237
Å
Cell c
8.3654
Å
α angle
119.78
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr4ThSe8
Tb
3.00 · 18.8%
Pr
4.00 · 25.0%
Th
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.7704
eV/atom
Corrected total energy
-96.7058
eV
Raw total energy
-96.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb4ThSe5 TbTh4Se5 Tb2Pr3Se5

Computed at

2023-02-05 08:51:24.370227

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: agm004725554).

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 agm004725554
data_agm004725554
_cell_length_a     8.36452
_cell_length_b     8.42372
_cell_length_c     8.36536
_cell_angle_alpha  119.78033
_cell_angle_beta   119.99669
_cell_angle_gamma  90.00000
_cell_volume       418.18649
_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 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24817 0.73791 0.98943 1.00000
  Se2 Se 0.24842 0.73739 0.49685 1.00000
  Se3 Se 0.25562 0.26586 0.51124 1.00000
  Se4 Se 0.74126 0.73791 0.98943 1.00000
  Se5 Se 0.25874 0.26209 0.01057 1.00000
  Se6 Se 0.74438 0.73414 0.48876 1.00000
  Se7 Se 0.75158 0.26261 0.50315 1.00000
  Se8 Se 0.75183 0.26209 0.01057 1.00000
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