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Ho3Tm(PuSe2)4

Alexandria ALEX

Alex-ID: agm044752988 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Tm(PuSe2)4
Alex-ID
agm044752988
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
388.57
ų
Cell a
8.2499
Å
Cell b
8.2499
Å
Cell c
8.2499
Å
α angle
59.06
°
β angle
59.06
°
γ angle
59.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm(PuSe2)4
Ho
3.00 · 18.8%
Tm
1.00 · 6.3%
Pu
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.6482
eV/atom
Corrected total energy
-129.8304
eV
Raw total energy
-129.8304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.3136
Total magnetisation
23.9062
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ho2Pu3Se5 Tm2Pu3Se5 Ho4TmPu3Se8

Computed at

2024-08-25 00:04:45.817736

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: agm044752988).

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 agm044752988
data_agm044752988
_cell_length_a     8.24995
_cell_length_b     8.24995
_cell_length_c     8.24995
_cell_angle_alpha  59.06431
_cell_angle_beta   59.06431
_cell_angle_gamma  59.06431
_cell_volume       388.57296
_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
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75130 0.25376 0.25376 1.00000
  Se2 Se 0.25376 0.75130 0.25376 1.00000
  Se3 Se 0.24750 0.24750 0.24750 1.00000
  Se4 Se 0.25376 0.25376 0.75130 1.00000
  Se5 Se 0.74624 0.74624 0.24870 1.00000
  Se6 Se 0.75250 0.75250 0.75250 1.00000
  Se7 Se 0.74624 0.24870 0.74624 1.00000
  Se8 Se 0.24870 0.74624 0.74624 1.00000
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