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Dy2Tm3PuSe6

Alexandria ALEX

Alex-ID: agm038313341 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy2Tm3PuSe6
Alex-ID
agm038313341
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.00
ų
Cell a
7.0040
Å
Cell b
7.0040
Å
Cell c
7.0616
Å
α angle
80.49
°
β angle
99.51
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm3PuSe6
Dy
2.00 · 16.7%
Tm
3.00 · 25.0%
Pu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.6847
eV/atom
Corrected total energy
-78.1143
eV
Raw total energy
-78.1143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.1250
Total magnetisation
6.0566
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Dy2Tm3PuSe6

Computed at

2024-12-12 01:19:27

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: agm038313341).

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 agm038313341
data_agm038313341
_cell_length_a     7.00400
_cell_length_b     7.00400
_cell_length_c     7.06155
_cell_angle_alpha  80.49124
_cell_angle_beta   99.50876
_cell_angle_gamma  59.95557
_cell_volume       283.00376
_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 0.33245 0.33245 0.00000 1.00000
  Dy2 Dy 0.66755 0.66755 0.00000 1.00000
  Tm1 Tm 0.16672 0.16672 0.50000 1.00000
  Tm2 Tm 0.83328 0.83328 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.42184 0.91383 0.25765 1.00000
  Se2 Se 0.25081 0.74919 0.74345 1.00000
  Se3 Se 0.57816 0.08617 0.74235 1.00000
  Se4 Se 0.08617 0.57816 0.25765 1.00000
  Se5 Se 0.74919 0.25081 0.25655 1.00000
  Se6 Se 0.91383 0.42184 0.74235 1.00000
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