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ErPu3Se4

Alexandria ALEX

Alex-ID: agm012862997 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErPu3Se4
Alex-ID
agm012862997
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.44
ų
Cell a
13.7842
Å
Cell b
13.7842
Å
Cell c
13.7842
Å
α angle
17.05
°
β angle
17.05
°
γ angle
17.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPu3Se4
Er
1.00 · 12.5%
Pu
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.5721
eV/atom
Corrected total energy
-74.0976
eV
Raw total energy
-74.0976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
21.6781
Total magnetisation
-5.9193
μB

Additional Information

Prototype ID

AB3C4_561_spg166

Decomposition

ErPu3Se4

Computed at

2024-08-04 23:00:06.185463

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: agm012862997).

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 agm012862997
data_agm012862997
_cell_length_a     13.78419
_cell_length_b     13.78419
_cell_length_c     13.78419
_cell_angle_alpha  17.05046
_cell_angle_beta   17.05046
_cell_angle_gamma  17.05046
_cell_volume       196.44277
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.74938 0.74938 0.74938 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.25062 0.25062 0.25062 1.00000
  Se1 Se 0.62696 0.62696 0.62696 1.00000
  Se2 Se 0.87547 0.87547 0.87547 1.00000
  Se3 Se 0.37304 0.37304 0.37304 1.00000
  Se4 Se 0.12453 0.12453 0.12453 1.00000
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