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TbYPuS3

Alexandria ALEX

Alex-ID: agm052019922 · Space group: P2_1/m (#11)

Basic Information

Formula
TbYPuS3
Alex-ID
agm052019922
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
257.39
ų
Cell a
6.8253
Å
Cell b
3.9395
Å
Cell c
9.5727
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYPuS3
Tb
2.00 · 16.7%
Y
2.00 · 16.7%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2892
eV/atom
Corrected total energy
-103.0897
eV
Raw total energy
-99.1090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
11.5847
Total magnetisation
11.3745
μB

Additional Information

Prototype ID

ABCD3_47_spg11

Decomposition

TbYPuS3

Computed at

2024-12-23 20:25:48

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: agm052019922).

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 agm052019922
data_agm052019922
_cell_length_a     6.82534
_cell_length_b     3.93949
_cell_length_c     9.57270
_cell_angle_alpha  90.00000
_cell_angle_beta   89.98749
_cell_angle_gamma  90.00000
_cell_volume       257.39374
_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
  Tb1 Tb 0.58320 0.75000 0.66994 1.00000
  Tb2 Tb 0.41680 0.25000 0.33006 1.00000
  Y1 Y 0.91647 0.75000 0.32960 1.00000
  Y2 Y 0.08353 0.25000 0.67040 1.00000
  Pu1 Pu 0.25013 0.75000 0.00018 1.00000
  Pu2 Pu 0.74987 0.25000 0.99982 1.00000
  S1 S 0.41636 0.25000 0.83287 1.00000
  S2 S 0.58364 0.75000 0.16713 1.00000
  S3 S 0.91712 0.75000 0.83266 1.00000
  S4 S 0.08288 0.25000 0.16734 1.00000
  S5 S 0.75126 0.25000 0.49980 1.00000
  S6 S 0.24874 0.75000 0.50020 1.00000
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