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TbY(PuS2)2

Alexandria ALEX

Alex-ID: agm050545348 · Space group: Imma (#74)

Basic Information

Formula
TbY(PuS2)2
Alex-ID
agm050545348
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
345.60
ų
Cell a
7.8770
Å
Cell b
7.8770
Å
Cell c
7.8770
Å
α angle
120.01
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY(PuS2)2
Tb
2.00 · 12.5%
Y
2.00 · 12.5%
Pu
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-2.2460
eV/atom
Corrected total energy
-148.4744
eV
Raw total energy
-143.1667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.0203
Total magnetisation
22.8051
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Y2PuS3 Tb2Pu3S5

Computed at

2024-11-03 03:12:57.747818

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: agm050545348).

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 agm050545348
data_agm050545348
_cell_length_a     7.87700
_cell_length_b     7.87700
_cell_length_c     7.87700
_cell_angle_alpha  120.01282
_cell_angle_beta   119.98568
_cell_angle_gamma  90.00130
_cell_volume       345.59936
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  S1 S 0.25008 0.74923 0.50086 1.00000
  S2 S 0.74837 0.74923 0.99914 1.00000
  S3 S 0.25163 0.25077 0.00086 1.00000
  S4 S 0.74992 0.25077 0.49914 1.00000
  S5 S 0.25041 0.74890 0.99849 1.00000
  S6 S 0.25041 0.25192 0.50151 1.00000
  S7 S 0.74959 0.74808 0.49849 1.00000
  S8 S 0.74959 0.25110 0.00151 1.00000
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