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CeDy4Th

Alexandria ALEX

Alex-ID: agm005776522 · Space group: C2/m (#12)

Basic Information

Formula
CeDy4Th
Alex-ID
agm005776522
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.95
ų
Cell a
10.6087
Å
Cell b
6.1511
Å
Cell c
6.1519
Å
α angle
70.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy4Th
Ce
2.00 · 16.7%
Dy
8.00 · 66.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
0.0733
eV/atom
Corrected total energy
-62.6625
eV
Raw total energy
-62.6625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
24.8027
Total magnetisation
2.5603
μB

Additional Information

Prototype ID

ABC4_1106_spg12

Decomposition

Ce3Th Dy CeTh3

Computed at

2023-07-27 20:25:06.582490

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: agm005776522).

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 agm005776522
data_agm005776522
_cell_length_a     10.60868
_cell_length_b     6.15110
_cell_length_c     6.15190
_cell_angle_alpha  70.30013
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       377.94664
_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 0.99992 0.50000 0.50000 1.00000
  Ce2 Ce 0.50008 0.50000 0.00000 1.00000
  Dy1 Dy 0.66570 0.00035 0.99958 1.00000
  Dy2 Dy 0.83430 0.00035 0.49958 1.00000
  Dy3 Dy 0.33557 0.49967 0.50040 1.00000
  Dy4 Dy 0.83552 0.50033 0.99960 1.00000
  Dy5 Dy 0.16443 0.49967 0.00040 1.00000
  Dy6 Dy 0.66448 0.50033 0.49960 1.00000
  Dy7 Dy 0.16565 0.99965 0.50042 1.00000
  Dy8 Dy 0.33435 0.99965 0.00042 1.00000
  Th1 Th 0.50005 0.00000 0.50000 1.00000
  Th2 Th 0.99995 0.00000 1.00000 1.00000
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