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Y2Tm(PuSe2)3

Alexandria ALEX

Alex-ID: agm004600166 · Space group: C2/m (#12)

Basic Information

Formula
Y2Tm(PuSe2)3
Alex-ID
agm004600166
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.12
ų
Cell a
4.0814
Å
Cell b
8.2495
Å
Cell c
9.2073
Å
α angle
103.79
°
β angle
102.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tm(PuSe2)3
Y
2.00 · 16.7%
Tm
1.00 · 8.3%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.6602
eV/atom
Corrected total energy
-101.2595
eV
Raw total energy
-101.2595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
26.0893
Total magnetisation
17.6531
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y3Pu2Se5 YPuSe2 Tm2Pu3Se5

Computed at

2022-06-29 15:38:02.117502

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: agm004600166).

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 agm004600166
data_agm004600166
_cell_length_a     4.08137
_cell_length_b     8.24952
_cell_length_c     9.20729
_cell_angle_alpha  103.79353
_cell_angle_beta   102.80524
_cell_angle_gamma  90.00000
_cell_volume       293.11774
_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
  Y1 Y 0.83298 0.66535 0.66596 1.00000
  Y2 Y 0.16702 0.33465 0.33404 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83231 0.16621 0.66462 1.00000
  Pu3 Pu 0.16769 0.83379 0.33538 1.00000
  Se1 Se 0.33629 0.91476 0.67259 1.00000
  Se2 Se 0.66745 0.58142 0.33490 1.00000
  Se3 Se 0.66371 0.08524 0.32741 1.00000
  Se4 Se 0.00065 0.24281 0.00129 1.00000
  Se5 Se 0.99935 0.75719 0.99871 1.00000
  Se6 Se 0.33255 0.41858 0.66510 1.00000
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