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Ce2Dy(ThMn)2

Alexandria ALEX

Alex-ID: agm017296303 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy(ThMn)2
Alex-ID
agm017296303
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.56
ų
Cell a
6.2198
Å
Cell b
6.2198
Å
Cell c
8.7268
Å
α angle
71.48
°
β angle
108.52
°
γ angle
146.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy(ThMn)2
Ce
2.00 · 28.6%
Dy
1.00 · 14.3%
Th
2.00 · 28.6%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
0.0705
eV/atom
Corrected total energy
-49.1615
eV
Raw total energy
-49.1615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

Ce3Th Mn Dy CeTh3

Computed at

2025-06-25 00:14:29

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: agm017296303).

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 agm017296303
data_agm017296303
_cell_length_a     6.21980
_cell_length_b     6.21980
_cell_length_c     8.72680
_cell_angle_alpha  71.47769
_cell_angle_beta   108.52231
_cell_angle_gamma  146.11121
_cell_volume       177.55911
_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 0.31214 0.68786 0.69388 1.00000
  Ce2 Ce 0.68786 0.31214 0.30612 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.12184 0.87816 0.92277 1.00000
  Th2 Th 0.87816 0.12184 0.07723 1.00000
  Mn1 Mn 0.69955 0.30045 0.70304 1.00000
  Mn2 Mn 0.30045 0.69955 0.29696 1.00000
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