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Er3(PuS2)2

Alexandria ALEX

Alex-ID: agm005689343 · Space group: C2/m (#12)

Basic Information

Formula
Er3(PuS2)2
Alex-ID
agm005689343
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.52
ų
Cell a
3.8114
Å
Cell b
6.6938
Å
Cell c
8.7233
Å
α angle
74.97
°
β angle
77.38
°
γ angle
73.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(PuS2)2
Er
3.00 · 33.3%
Pu
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-1.9047
eV/atom
Corrected total energy
-76.0043
eV
Raw total energy
-73.3505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.1452
Total magnetisation
12.1238
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Er2PuS3 Er5PuS6 Pu

Computed at

2023-06-29 01:42:27.204860

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: agm005689343).

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 agm005689343
data_agm005689343
_cell_length_a     3.81142
_cell_length_b     6.69375
_cell_length_c     8.72326
_cell_angle_alpha  74.97273
_cell_angle_beta   77.38122
_cell_angle_gamma  73.45910
_cell_volume       203.51769
_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
  Er2 Er 0.20194 0.39384 0.20227 1.00000
  Er3 Er 0.79806 0.60616 0.79773 1.00000
  Pu1 Pu 0.59454 0.21866 0.59227 1.00000
  Pu2 Pu 0.40546 0.78134 0.40773 1.00000
  S1 S 0.80461 0.09235 0.29843 1.00000
  S2 S 0.19539 0.90765 0.70157 1.00000
  S3 S 0.39477 0.30374 0.90672 1.00000
  S4 S 0.60523 0.69626 0.09328 1.00000
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