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Pu4AsSe3

Alexandria ALEX

Alex-ID: agm012749072 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu4AsSe3
Alex-ID
agm012749072
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.35
ų
Cell a
13.7906
Å
Cell b
13.7906
Å
Cell c
13.7906
Å
α angle
17.34
°
β angle
17.34
°
γ angle
17.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4AsSe3
Pu
4.00 · 50.0%
As
1.00 · 12.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.4150
eV/atom
Corrected total energy
-83.7689
eV
Raw total energy
-83.7689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
37.9799
Total magnetisation
22.4977
μB

Additional Information

Prototype ID

AB3C4_414_spg166

Decomposition

Pu10As3Se7 Pu6AsSe5

Computed at

2024-07-15 02:16:39.721571

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: agm012749072).

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 agm012749072
data_agm012749072
_cell_length_a     13.79064
_cell_length_b     13.79064
_cell_length_c     13.79064
_cell_angle_alpha  17.34198
_cell_angle_beta   17.34198
_cell_angle_gamma  17.34198
_cell_volume       203.34592
_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
  Pu1 Pu 0.62605 0.62605 0.62605 1.00000
  Pu2 Pu 0.87515 0.87515 0.87515 1.00000
  Pu3 Pu 0.37395 0.37395 0.37395 1.00000
  Pu4 Pu 0.12485 0.12485 0.12485 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75008 0.75008 0.75008 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.24992 0.24992 0.24992 1.00000
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