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Tb3Pr2DySe6

Alexandria ALEX

Alex-ID: agm033213653 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Pr2DySe6
Alex-ID
agm033213653
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.36
ų
Cell a
9.2859
Å
Cell b
9.2859
Å
Cell c
8.3449
Å
α angle
76.64
°
β angle
103.36
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr2DySe6
Tb
3.00 · 25.0%
Pr
2.00 · 16.7%
Dy
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.7891
eV/atom
Corrected total energy
-70.4810
eV
Raw total energy
-70.4810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
6.2822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb2Pr3Se5 Tb4PrSe5 Pr2Dy3Se5

Computed at

2025-01-25 04:02:31

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: agm033213653).

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 agm033213653
data_agm033213653
_cell_length_a     9.28594
_cell_length_b     9.28594
_cell_length_c     8.34487
_cell_angle_alpha  76.63620
_cell_angle_beta   103.36380
_cell_angle_gamma  154.28111
_cell_volume       303.35839
_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
  Tb2 Tb 0.17033 0.82967 0.33474 1.00000
  Tb3 Tb 0.82967 0.17033 0.66526 1.00000
  Pr1 Pr 0.83128 0.16872 0.16444 1.00000
  Pr2 Pr 0.16872 0.83128 0.83556 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33832 0.66168 0.90862 1.00000
  Se2 Se 0.66480 0.33520 0.57265 1.00000
  Se3 Se 0.66168 0.33832 0.09138 1.00000
  Se4 Se 0.99606 0.00394 0.74913 1.00000
  Se5 Se 0.00394 0.99606 0.25087 1.00000
  Se6 Se 0.33520 0.66480 0.42735 1.00000
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