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Ce2Dy3PuTe6

Alexandria ALEX

Alex-ID: agm044298613 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy3PuTe6
Alex-ID
agm044298613
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.50
ų
Cell a
9.8867
Å
Cell b
9.8867
Å
Cell c
8.8634
Å
α angle
76.63
°
β angle
103.37
°
γ angle
154.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy3PuTe6
Ce
2.00 · 16.7%
Dy
3.00 · 25.0%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.2926
eV/atom
Corrected total energy
-74.3716
eV
Raw total energy
-74.3716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.6983
Total magnetisation
8.3914
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce3DyTe4 CeDy3(PuTe3)2 DyTe

Computed at

2025-01-16 09:35:11

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: agm044298613).

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 agm044298613
data_agm044298613
_cell_length_a     9.88675
_cell_length_b     9.88675
_cell_length_c     8.86337
_cell_angle_alpha  76.63479
_cell_angle_beta   103.36521
_cell_angle_gamma  154.33810
_cell_volume       364.49563
_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 0.16614 0.83386 0.33485 1.00000
  Ce2 Ce 0.83386 0.16614 0.66515 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83229 0.16771 0.16686 1.00000
  Dy3 Dy 0.16771 0.83229 0.83314 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.66562 0.33438 0.59091 1.00000
  Te2 Te 0.33394 0.66606 0.92399 1.00000
  Te3 Te 0.33438 0.66562 0.40909 1.00000
  Te4 Te 0.00328 0.99672 0.75552 1.00000
  Te5 Te 0.99672 0.00328 0.24448 1.00000
  Te6 Te 0.66606 0.33394 0.07601 1.00000
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