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CeDy2Th3

Alexandria ALEX

Alex-ID: agm036765242 · Space group: Cmmm (#65)

Basic Information

Formula
CeDy2Th3
Alex-ID
agm036765242
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
374.79
ų
Cell a
7.9339
Å
Cell b
7.9339
Å
Cell c
9.9595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2Th3
Ce
2.00 · 16.7%
Dy
4.00 · 33.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-74.3051
eV
Raw total energy
-74.3051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
18.3752
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Dy CeTh3

Computed at

2025-04-13 14:19:08

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: agm036765242).

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 agm036765242
data_agm036765242
_cell_length_a     7.93393
_cell_length_b     7.93393
_cell_length_c     9.95952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.28530
_cell_volume       374.79495
_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 0.83082 0.16918 0.50000 1.00000
  Ce2 Ce 0.16918 0.83082 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.83277 0.16723 0.00000 1.00000
  Dy4 Dy 0.16723 0.83277 0.00000 1.00000
  Th1 Th 0.33361 0.66639 0.25467 1.00000
  Th2 Th 0.00000 0.00000 0.74472 1.00000
  Th3 Th 0.66639 0.33361 0.74533 1.00000
  Th4 Th 0.33361 0.66639 0.74533 1.00000
  Th5 Th 0.66639 0.33361 0.25467 1.00000
  Th6 Th 0.00000 0.00000 0.25528 1.00000
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