Navigation

HEAS Data Platform · Materials Science Database

SmEr2(PuS2)3

Alexandria ALEX

Alex-ID: agm024677285 · Space group: C2/m (#12)

Basic Information

Formula
SmEr2(PuS2)3
Alex-ID
agm024677285
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.65
ų
Cell a
6.7968
Å
Cell b
6.7968
Å
Cell c
6.8536
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr2(PuS2)3
Sm
1.00 · 8.3%
Er
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-2.2298
eV/atom
Corrected total energy
-108.3676
eV
Raw total energy
-104.3869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
22.6008
Total magnetisation
17.2209
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sm2Pu3S5 Er3Pu2S5 ErPuS2

Computed at

2025-01-25 07:36:36

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: agm024677285).

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 agm024677285
data_agm024677285
_cell_length_a     6.79678
_cell_length_b     6.79678
_cell_length_c     6.85363
_cell_angle_alpha  80.48076
_cell_angle_beta   99.51924
_cell_angle_gamma  59.96427
_cell_volume       258.65036
_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 0.00000 1.00000
  Er1 Er 0.33273 0.33273 0.00000 1.00000
  Er2 Er 0.66727 0.66727 0.00000 1.00000
  Pu1 Pu 0.16425 0.16425 0.50000 1.00000
  Pu2 Pu 0.83575 0.83575 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.42293 0.91735 0.24737 1.00000
  S2 S 0.25899 0.74101 0.75524 1.00000
  S3 S 0.57707 0.08265 0.75263 1.00000
  S4 S 0.08265 0.57707 0.24737 1.00000
  S5 S 0.74101 0.25899 0.24476 1.00000
  S6 S 0.91735 0.42293 0.75263 1.00000
Get direct link