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Dy5ThSe6

Alexandria ALEX

Alex-ID: agm006123720 · Space group: C2/m (#12)

Basic Information

Formula
Dy5ThSe6
Alex-ID
agm006123720
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.05
ų
Cell a
7.1157
Å
Cell b
7.1157
Å
Cell c
7.1044
Å
α angle
99.71
°
β angle
99.71
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5ThSe6
Se
6.00 · 50.0%
Th
1.00 · 8.3%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-1.6988
eV/atom
Corrected total energy
-71.7700
eV
Raw total energy
-71.7700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

Dy4ThSe5 DySe

Computed at

2023-09-07 06:47:34.539823

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: agm006123720).

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 agm006123720
data_agm006123720
_cell_length_a     7.11569
_cell_length_b     7.11569
_cell_length_c     7.10439
_cell_angle_alpha  99.71022
_cell_angle_beta   99.71021
_cell_angle_gamma  120.34347
_cell_volume       292.04748
_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
  Se1 Se 0.42628 0.08483 0.25517 1.00000
  Se2 Se 0.91517 0.57372 0.74483 1.00000
  Se3 Se 0.25681 0.25681 0.74680 1.00000
  Se4 Se 0.74319 0.74319 0.25320 1.00000
  Se5 Se 0.08483 0.42628 0.25517 1.00000
  Se6 Se 0.57372 0.91517 0.74483 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.83613 0.16387 0.50000 1.00000
  Dy2 Dy 0.66651 0.33349 1.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.33349 0.66651 0.00000 1.00000
  Dy5 Dy 0.16387 0.83613 0.50000 1.00000
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