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Dy2Tm(PuS2)3

Alexandria ALEX

Alex-ID: agm027100019 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Tm(PuS2)3
Alex-ID
agm027100019
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.90
ų
Cell a
8.7935
Å
Cell b
8.7935
Å
Cell c
7.8380
Å
α angle
76.66
°
β angle
103.34
°
γ angle
154.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm(PuS2)3
Dy
2.00 · 16.7%
Tm
1.00 · 8.3%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-2.2288
eV/atom
Corrected total energy
-108.1855
eV
Raw total energy
-104.2047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.6882
Total magnetisation
-5.4717
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

TmPuS2 DyPuS2

Computed at

2024-11-27 06:50:39.971644

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: agm027100019).

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 agm027100019
data_agm027100019
_cell_length_a     8.79346
_cell_length_b     8.79346
_cell_length_c     7.83796
_cell_angle_alpha  76.66051
_cell_angle_beta   103.33949
_cell_angle_gamma  154.35029
_cell_volume       254.89783
_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
  Dy1 Dy 0.16601 0.83399 0.82846 1.00000
  Dy2 Dy 0.83399 0.16601 0.17154 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.83380 0.16620 0.66736 1.00000
  Pu3 Pu 0.16620 0.83380 0.33264 1.00000
  S1 S 0.66554 0.33446 0.07836 1.00000
  S2 S 0.33233 0.66767 0.41598 1.00000
  S3 S 0.33446 0.66554 0.92164 1.00000
  S4 S 0.99844 0.00156 0.24279 1.00000
  S5 S 0.00156 0.99844 0.75721 1.00000
  S6 S 0.66767 0.33233 0.58402 1.00000
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