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Pr3Tm4PuSe8

Alexandria ALEX

Alex-ID: agm044608970 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Tm4PuSe8
Alex-ID
agm044608970
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.07
ų
Cell a
8.3533
Å
Cell b
8.3533
Å
Cell c
8.3533
Å
α angle
58.51
°
β angle
58.51
°
γ angle
58.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tm4PuSe8
Pr
3.00 · 18.8%
Tm
4.00 · 25.0%
Pu
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.7266
eV/atom
Corrected total energy
-102.1207
eV
Raw total energy
-102.1207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
15.5368
Total magnetisation
6.0058
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tm3PuSe4 PrTmSe2 Tm2Pu3Se5

Computed at

2025-01-25 04:24:50

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: agm044608970).

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 agm044608970
data_agm044608970
_cell_length_a     8.35333
_cell_length_b     8.35333
_cell_length_c     8.35333
_cell_angle_alpha  58.50609
_cell_angle_beta   58.50609
_cell_angle_gamma  58.50609
_cell_volume       398.07283
_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
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25412 0.25412 0.76062 1.00000
  Se2 Se 0.76062 0.25412 0.25412 1.00000
  Se3 Se 0.24231 0.24231 0.24231 1.00000
  Se4 Se 0.25412 0.76062 0.25412 1.00000
  Se5 Se 0.74588 0.23938 0.74588 1.00000
  Se6 Se 0.75769 0.75769 0.75769 1.00000
  Se7 Se 0.23938 0.74588 0.74588 1.00000
  Se8 Se 0.74588 0.74588 0.23938 1.00000
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