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PmEr2(PuS2)3

Alexandria ALEX

Alex-ID: agm026431908 · Space group: C2/m (#12)

Basic Information

Formula
PmEr2(PuS2)3
Alex-ID
agm026431908
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.16
ų
Cell a
8.8135
Å
Cell b
8.8135
Å
Cell c
7.9005
Å
α angle
76.73
°
β angle
103.27
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2(PuS2)3
Pm
1.00 · 8.3%
Er
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-2.2308
eV/atom
Corrected total energy
-108.4069
eV
Raw total energy
-104.4261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
22.6832
Total magnetisation
16.9710
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

ErPuS2 PmPuS2

Computed at

2025-01-22 01:59:27

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: agm026431908).

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 agm026431908
data_agm026431908
_cell_length_a     8.81354
_cell_length_b     8.81354
_cell_length_c     7.90050
_cell_angle_alpha  76.72656
_cell_angle_beta   103.27344
_cell_angle_gamma  154.24556
_cell_volume       259.15990
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.83346 0.16654 0.66722 1.00000
  Er2 Er 0.16654 0.83346 0.33278 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.83512 0.16488 0.16660 1.00000
  Pu3 Pu 0.16488 0.83512 0.83340 1.00000
  S1 S 0.33066 0.66934 0.90987 1.00000
  S2 S 0.66849 0.33151 0.57918 1.00000
  S3 S 0.66934 0.33066 0.09013 1.00000
  S4 S 0.00254 0.99746 0.25705 1.00000
  S5 S 0.99746 0.00254 0.74295 1.00000
  S6 S 0.33151 0.66849 0.42082 1.00000
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