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Ac4Pm3PuSe8

Alexandria ALEX

Alex-ID: agm004725596 · Space group: R-3m (#166)

Basic Information

Formula
Ac4Pm3PuSe8
Alex-ID
agm004725596
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
458.13
ų
Cell a
8.6302
Å
Cell b
8.6762
Å
Cell c
8.6301
Å
α angle
119.83
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pm3PuSe8
Ac
4.00 · 25.0%
Pm
3.00 · 18.8%
Pu
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-1.8046
eV/atom
Corrected total energy
-101.8160
eV
Raw total energy
-101.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
16.0779
Total magnetisation
5.8165
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pm3PuSe4 AcSe

Computed at

2022-07-14 08:35:07.149513

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: agm004725596).

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 agm004725596
data_agm004725596
_cell_length_a     8.63019
_cell_length_b     8.67618
_cell_length_c     8.63011
_cell_angle_alpha  119.82500
_cell_angle_beta   120.00027
_cell_angle_gamma  90.00000
_cell_volume       458.13389
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24260 0.73081 0.98822 1.00000
  Se2 Se 0.24259 0.73081 0.48519 1.00000
  Se3 Se 0.25588 0.26764 0.51176 1.00000
  Se4 Se 0.74562 0.73081 0.98822 1.00000
  Se5 Se 0.25438 0.26919 0.01178 1.00000
  Se6 Se 0.74412 0.73236 0.48824 1.00000
  Se7 Se 0.75741 0.26919 0.51481 1.00000
  Se8 Se 0.75740 0.26919 0.01178 1.00000
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