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YPuBiS2

Alexandria ALEX

Alex-ID: agm005015259 · Space group: I4mm (#107)

Basic Information

Formula
YPuBiS2
Alex-ID
agm005015259
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
137.24
ų
Cell a
4.4811
Å
Cell b
4.4811
Å
Cell c
7.5332
Å
α angle
107.30
°
β angle
107.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPuBiS2
Y
1.00 · 20.0%
Pu
1.00 · 20.0%
Bi
1.00 · 20.0%
S
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4018
eV/atom
Formation energy
-1.3938
eV/atom
Corrected total energy
-39.8998
eV
Raw total energy
-38.5729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9408
Total magnetisation
4.5434
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

YPuS2 Bi

Computed at

2022-07-05 04:29:53.558621

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: agm005015259).

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 agm005015259
data_agm005015259
_cell_length_a     4.48114
_cell_length_b     4.48114
_cell_length_c     7.53318
_cell_angle_alpha  107.30314
_cell_angle_beta   107.30314
_cell_angle_gamma  90.00000
_cell_volume       137.23832
_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 0.14382 0.14382 0.28763 1.00000
  Pu1 Pu 0.85912 0.85912 0.71824 1.00000
  Bi1 Bi 0.49718 0.49718 0.99437 1.00000
  S1 S 0.74994 0.24994 0.49988 1.00000
  S2 S 0.24994 0.74994 0.49988 1.00000
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