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DyTm(PuSe2)2

Alexandria ALEX

Alex-ID: agm030603374 · Space group: Imma (#74)

Basic Information

Formula
DyTm(PuSe2)2
Alex-ID
agm030603374
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
388.35
ų
Cell a
8.1893
Å
Cell b
8.1893
Å
Cell c
8.1893
Å
α angle
120.06
°
β angle
119.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm(PuSe2)2
Dy
2.00 · 12.5%
Tm
2.00 · 12.5%
Pu
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.6476
eV/atom
Corrected total energy
-129.7647
eV
Raw total energy
-129.7647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
31.2034
Total magnetisation
23.6391
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Dy2PuSe3 Tm2Pu3Se5

Computed at

2024-11-08 22:41:41.700601

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: agm030603374).

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 agm030603374
data_agm030603374
_cell_length_a     8.18929
_cell_length_b     8.18929
_cell_length_c     8.18929
_cell_angle_alpha  120.05871
_cell_angle_beta   119.94040
_cell_angle_gamma  90.00080
_cell_volume       388.35290
_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 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25884 0.25173 0.00711 1.00000
  Se2 Se 0.74462 0.25173 0.49289 1.00000
  Se3 Se 0.25538 0.74827 0.50711 1.00000
  Se4 Se 0.74116 0.74827 0.99289 1.00000
  Se5 Se 0.74648 0.24984 0.00336 1.00000
  Se6 Se 0.74648 0.74313 0.49664 1.00000
  Se7 Se 0.25352 0.25687 0.50336 1.00000
  Se8 Se 0.25352 0.75016 0.99664 1.00000
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