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Ce2Dy3ThSe6

Alexandria ALEX

Alex-ID: agm034973417 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy3ThSe6
Alex-ID
agm034973417
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.68
ų
Cell a
9.2186
Å
Cell b
9.2186
Å
Cell c
8.4057
Å
α angle
77.96
°
β angle
102.04
°
γ angle
154.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy3ThSe6
Ce
2.00 · 16.7%
Dy
3.00 · 25.0%
Th
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.7384
eV/atom
Corrected total energy
-74.9060
eV
Raw total energy
-74.9060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
15.1967
Total magnetisation
1.8129
μB

Additional Information

Prototype ID

AB2C3D6_206_spg12

Decomposition

Ce2Dy3Se5 CeTh3Se4 DyTh4Se5

Computed at

2025-03-07 12:36:55

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: agm034973417).

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 agm034973417
data_agm034973417
_cell_length_a     9.21855
_cell_length_b     9.21855
_cell_length_c     8.40572
_cell_angle_alpha  77.96495
_cell_angle_beta   102.03505
_cell_angle_gamma  154.47601
_cell_volume       300.68153
_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
  Ce1 Ce 0.83597 0.16403 0.16256 1.00000
  Ce2 Ce 0.16403 0.83597 0.83744 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16781 0.83219 0.33193 1.00000
  Dy3 Dy 0.83219 0.16781 0.66807 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33105 0.66895 0.90514 1.00000
  Se2 Se 0.66628 0.33372 0.57696 1.00000
  Se3 Se 0.66895 0.33105 0.09486 1.00000
  Se4 Se 0.99509 0.00491 0.73656 1.00000
  Se5 Se 0.00491 0.99509 0.26344 1.00000
  Se6 Se 0.33372 0.66628 0.42304 1.00000
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