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Er3PuSe6

Alexandria ALEX

Alex-ID: agm003578232 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Er3PuSe6
Alex-ID
agm003578232
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
524.97
ų
Cell a
4.0946
Å
Cell b
11.5491
Å
Cell c
11.7502
Å
α angle
109.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3PuSe6
Er
6.00 · 30.0%
Pu
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-1.7471
eV/atom
Corrected total energy
-132.8693
eV
Raw total energy
-132.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
22.1810
Total magnetisation
9.9987
μB

Additional Information

Prototype ID

AB3C6_56_spg11

Decomposition

PuSe2 Er2Se3 Pu3Se4

Computed at

2022-04-01 16:55:50.497883

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: agm003578232).

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 agm003578232
data_agm003578232
_cell_length_a     4.09463
_cell_length_b     11.54908
_cell_length_c     11.75017
_cell_angle_alpha  109.12923
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       524.97354
_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
  Er1 Er 0.75000 0.43465 0.83414 1.00000
  Er2 Er 0.25000 0.56535 0.16586 1.00000
  Er3 Er 0.75000 0.67999 0.50077 1.00000
  Er4 Er 0.25000 0.32001 0.49923 1.00000
  Er5 Er 0.75000 0.15759 0.08268 1.00000
  Er6 Er 0.25000 0.84241 0.91732 1.00000
  Pu1 Pu 0.75000 0.04613 0.69034 1.00000
  Pu2 Pu 0.25000 0.95387 0.30966 1.00000
  Se1 Se 0.75000 0.48030 0.61520 1.00000
  Se2 Se 0.25000 0.51970 0.38480 1.00000
  Se3 Se 0.75000 0.91766 0.09830 1.00000
  Se4 Se 0.25000 0.08234 0.90170 1.00000
  Se5 Se 0.75000 0.39497 0.06243 1.00000
  Se6 Se 0.25000 0.60503 0.93757 1.00000
  Se7 Se 0.75000 0.74245 0.27528 1.00000
  Se8 Se 0.25000 0.25755 0.72472 1.00000
  Se9 Se 0.75000 0.11672 0.46246 1.00000
  Se10 Se 0.25000 0.88328 0.53754 1.00000
  Se11 Se 0.75000 0.80446 0.75017 1.00000
  Se12 Se 0.25000 0.19554 0.24983 1.00000
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