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Ce2Dy(ThSb2)3

Alexandria ALEX

Alex-ID: agm004620780 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy(ThSb2)3
Alex-ID
agm004620780
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.84
ų
Cell a
4.4844
Å
Cell b
8.9728
Å
Cell c
10.0264
Å
α angle
102.85
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy(ThSb2)3
Ce
2.00 · 16.7%
Dy
1.00 · 8.3%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.0005
eV/atom
Corrected total energy
-75.4786
eV
Raw total energy
-75.4786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.7860
Total magnetisation
1.8492
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeTh2Sb3 Dy3ThSb4 CeThSb2

Computed at

2022-06-29 00:36:09.344037

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: agm004620780).

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 agm004620780
data_agm004620780
_cell_length_a     4.48436
_cell_length_b     8.97281
_cell_length_c     10.02635
_cell_angle_alpha  102.85325
_cell_angle_beta   102.92226
_cell_angle_gamma  90.00000
_cell_volume       382.83841
_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 0.83411 0.66771 0.66822 1.00000
  Ce2 Ce 0.16589 0.33229 0.33178 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83219 0.16598 0.66439 1.00000
  Th3 Th 0.16781 0.83402 0.33561 1.00000
  Sb1 Sb 0.33618 0.91709 0.67236 1.00000
  Sb2 Sb 0.66711 0.58229 0.33422 1.00000
  Sb3 Sb 0.66382 0.08291 0.32764 1.00000
  Sb4 Sb 0.99960 0.24414 0.99919 1.00000
  Sb5 Sb 0.00040 0.75586 0.00081 1.00000
  Sb6 Sb 0.33289 0.41771 0.66578 1.00000
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