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CeDy2ThSe4

Alexandria ALEX

Alex-ID: agm004826440 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CeDy2ThSe4
Alex-ID
agm004826440
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
200.38
ų
Cell a
4.0884
Å
Cell b
7.3190
Å
Cell c
7.0749
Å
α angle
71.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2ThSe4
Ce
1.00 · 12.5%
Dy
2.00 · 25.0%
Th
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.7125
eV/atom
Corrected total energy
-50.2261
eV
Raw total energy
-50.2261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
8.0794
Total magnetisation
0.9283
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ce2Dy3Se5 Dy4ThSe5 DyTh4Se5

Computed at

2022-07-20 12:15:09.619589

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: agm004826440).

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 agm004826440
data_agm004826440
_cell_length_a     4.08840
_cell_length_b     7.31898
_cell_length_c     7.07487
_cell_angle_alpha  71.17809
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99968
_cell_volume       200.38037
_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 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.76312 0.74634 1.00000
  Se2 Se 1.00000 0.23688 0.25366 1.00000
  Se3 Se 0.50000 0.76421 0.24462 1.00000
  Se4 Se 0.50000 0.23579 0.75538 1.00000
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