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Y2Tm3PuSe6

Alexandria ALEX

Alex-ID: agm033984151 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y2Tm3PuSe6
Alex-ID
agm033984151
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.02
ų
Cell a
7.0141
Å
Cell b
7.0141
Å
Cell c
7.0679
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tm3PuSe6
Y
2.00 · 16.7%
Tm
3.00 · 25.0%
Pu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.6914
eV/atom
Corrected total energy
-81.9130
eV
Raw total energy
-81.9130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.2449
Total magnetisation
6.0616
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Y2Tm3PuSe6

Computed at

2025-01-03 11:46:30

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: agm033984151).

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 agm033984151
data_agm033984151
_cell_length_a     7.01415
_cell_length_b     7.01415
_cell_length_c     7.06793
_cell_angle_alpha  80.48392
_cell_angle_beta   99.51608
_cell_angle_gamma  59.94450
_cell_volume       284.01656
_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 0.33229 0.33229 0.50000 1.00000
  Y2 Y 0.66771 0.66771 0.50000 1.00000
  Tm1 Tm 0.16707 0.16707 0.00000 1.00000
  Tm2 Tm 0.83293 0.83293 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.42143 0.91356 0.75826 1.00000
  Se2 Se 0.24998 0.75002 0.24271 1.00000
  Se3 Se 0.57857 0.08644 0.24174 1.00000
  Se4 Se 0.08644 0.57857 0.75826 1.00000
  Se5 Se 0.75002 0.24998 0.75729 1.00000
  Se6 Se 0.91356 0.42143 0.24174 1.00000
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