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Ce2Dy2Th

Alexandria ALEX

Alex-ID: agm005963767 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy2Th
Alex-ID
agm005963767
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.28
ų
Cell a
4.4858
Å
Cell b
6.1583
Å
Cell c
6.3078
Å
α angle
86.21
°
β angle
69.17
°
γ angle
68.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy2Th
Ce
2.00 · 40.0%
Dy
2.00 · 40.0%
Th
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
0.0901
eV/atom
Corrected total energy
-28.0471
eV
Raw total energy
-28.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
11.3828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_388_spg12

Decomposition

Ce3Th Dy CeTh3

Computed at

2023-08-03 13:20:27.115510

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: agm005963767).

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 agm005963767
data_agm005963767
_cell_length_a     4.48576
_cell_length_b     6.15832
_cell_length_c     6.30782
_cell_angle_alpha  86.20676
_cell_angle_beta   69.17134
_cell_angle_gamma  68.64203
_cell_volume       151.27712
_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 0.64271 0.14132 0.57323 1.00000
  Ce2 Ce 0.35729 0.85868 0.42677 1.00000
  Dy1 Dy 0.81467 0.57452 0.79613 1.00000
  Dy2 Dy 0.18533 0.42548 0.20387 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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