Navigation

HEAS Data Platform · Materials Science Database

Cs2Er(PuS3)2

Alexandria ALEX

Alex-ID: agm004587166 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Er(PuS3)2
Alex-ID
agm004587166
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.22
ų
Cell a
7.0052
Å
Cell b
7.0052
Å
Cell c
8.5351
Å
α angle
97.75
°
β angle
97.75
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Er(PuS3)2
Cs
2.00 · 18.2%
Er
1.00 · 9.1%
Pu
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-2.0241
eV/atom
Corrected total energy
-81.9693
eV
Raw total energy
-77.9885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.7024
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs3Er7S12 Cs2S5 CsErS2 Cs2(PuS2)3

Computed at

2022-06-24 23:56:43.610262

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: agm004587166).

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 agm004587166
data_agm004587166
_cell_length_a     7.00524
_cell_length_b     7.00524
_cell_length_c     8.53507
_cell_angle_alpha  97.75271
_cell_angle_beta   97.75271
_cell_angle_gamma  120.01483
_cell_volume       349.22086
_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
  Cs1 Cs 0.83429 0.16571 0.00000 1.00000
  Cs2 Cs 0.16571 0.83429 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33382 0.66618 0.50000 1.00000
  Pu2 Pu 0.66618 0.33382 0.50000 1.00000
  S1 S 0.72440 0.72440 0.67431 1.00000
  S2 S 0.05613 0.39179 0.67425 1.00000
  S3 S 0.27560 0.27560 0.32569 1.00000
  S4 S 0.39179 0.05613 0.67425 1.00000
  S5 S 0.94387 0.60821 0.32575 1.00000
  S6 S 0.60821 0.94387 0.32575 1.00000
Get direct link