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PmPu3Se4

Alexandria ALEX

Alex-ID: agm016700623 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
PmPu3Se4
Alex-ID
agm016700623
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
405.25
ų
Cell a
4.1097
Å
Cell b
4.1097
Å
Cell c
27.7064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPu3Se4
Pm
2.00 · 12.5%
Pu
6.00 · 37.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-1.5828
eV/atom
Corrected total energy
-148.7426
eV
Raw total energy
-148.7426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
48.2850
Total magnetisation
-10.8052
μB

Additional Information

Prototype ID

AB3C4_75_spg194

Decomposition

PmPu3Se4

Computed at

2024-11-09 00:31:35.114698

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: agm016700623).

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 agm016700623
data_agm016700623
_cell_length_a     4.10965
_cell_length_b     4.10965
_cell_length_c     27.70644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       405.24864
_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
  Pm1 Pm 0.66667 0.33333 0.75000 1.00000
  Pm2 Pm 0.33333 0.66667 0.25000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.33333 0.66667 0.87614 1.00000
  Pu4 Pu 0.66667 0.33333 0.12386 1.00000
  Pu5 Pu 0.66667 0.33333 0.37614 1.00000
  Pu6 Pu 0.33333 0.66667 0.62386 1.00000
  Se1 Se 0.66667 0.33333 0.93808 1.00000
  Se2 Se 0.33333 0.66667 0.06192 1.00000
  Se3 Se 0.33333 0.66667 0.43808 1.00000
  Se4 Se 0.66667 0.33333 0.56192 1.00000
  Se5 Se 0.00000 0.00000 0.81549 1.00000
  Se6 Se 0.00000 0.00000 0.18451 1.00000
  Se7 Se 0.00000 0.00000 0.31549 1.00000
  Se8 Se 0.00000 0.00000 0.68451 1.00000
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