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YEr3(PuS2)4

Alexandria ALEX

Alex-ID: agm077808580 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
YEr3(PuS2)4
Alex-ID
agm077808580
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
340.14
ų
Cell a
7.8664
Å
Cell b
7.8664
Å
Cell c
7.8664
Å
α angle
59.48
°
β angle
59.48
°
γ angle
59.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3(PuS2)4
Y
1.00 · 6.3%
Er
3.00 · 18.8%
Pu
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-2.2240
eV/atom
Corrected total energy
-146.0830
eV
Raw total energy
-140.7754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.6421
Total magnetisation
11.6635
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

ErPuS2 YPuS2

Computed at

2025-01-10 08:51:54

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: agm077808580).

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 agm077808580
data_agm077808580
_cell_length_a     7.86641
_cell_length_b     7.86641
_cell_length_c     7.86641
_cell_angle_alpha  59.48114
_cell_angle_beta   59.48114
_cell_angle_gamma  59.48114
_cell_volume       340.14141
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25101 0.25101 0.74360 1.00000
  S2 S 0.74899 0.74899 0.25640 1.00000
  S3 S 0.25101 0.74360 0.25101 1.00000
  S4 S 0.74899 0.25640 0.74899 1.00000
  S5 S 0.74360 0.25101 0.25101 1.00000
  S6 S 0.25640 0.74899 0.74899 1.00000
  S7 S 0.25228 0.25228 0.25228 1.00000
  S8 S 0.74772 0.74772 0.74772 1.00000
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