Navigation

HEAS Data Platform · Materials Science Database

Sm3Er4PuSe8

Alexandria ALEX

Alex-ID: agm050421391 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Er4PuSe8
Alex-ID
agm050421391
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
390.25
ų
Cell a
8.2287
Å
Cell b
8.2287
Å
Cell c
8.2287
Å
α angle
59.58
°
β angle
59.58
°
γ angle
59.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Er4PuSe8
Sm
3.00 · 18.8%
Er
4.00 · 25.0%
Pu
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.7312
eV/atom
Corrected total energy
-102.3784
eV
Raw total energy
-102.3784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
14.0750
Total magnetisation
5.9723
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm2Er3PuSe6 SmErSe2

Computed at

2024-12-06 05:55:23

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: agm050421391).

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 agm050421391
data_agm050421391
_cell_length_a     8.22870
_cell_length_b     8.22870
_cell_length_c     8.22870
_cell_angle_alpha  59.58353
_cell_angle_beta   59.58353
_cell_angle_gamma  59.58353
_cell_volume       390.25494
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.75300 0.25524 0.75300 1.00000
  Se2 Se 0.75300 0.75300 0.25524 1.00000
  Se3 Se 0.74570 0.74570 0.74570 1.00000
  Se4 Se 0.25524 0.75300 0.75300 1.00000
  Se5 Se 0.74476 0.24700 0.24700 1.00000
  Se6 Se 0.25430 0.25430 0.25430 1.00000
  Se7 Se 0.24700 0.24700 0.74476 1.00000
  Se8 Se 0.24700 0.74476 0.24700 1.00000
Get direct link