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Tb2YPuS4

Alexandria ALEX

Alex-ID: agm050925115 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2YPuS4
Alex-ID
agm050925115
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.66
ų
Cell a
6.8091
Å
Cell b
6.8091
Å
Cell c
6.8091
Å
α angle
131.85
°
β angle
131.85
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YPuS4
Tb
2.00 · 25.0%
Y
1.00 · 12.5%
Pu
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-2.3036
eV/atom
Corrected total energy
-64.9984
eV
Raw total energy
-62.3446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.9145
Total magnetisation
5.7408
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

Tb2Y3PuS6 TbYPuS3 Tb5PuS6

Computed at

2025-02-03 06:46:15

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: agm050925115).

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 agm050925115
data_agm050925115
_cell_length_a     6.80905
_cell_length_b     6.80905
_cell_length_c     6.80905
_cell_angle_alpha  131.84626
_cell_angle_beta   131.84626
_cell_angle_gamma  70.47196
_cell_volume       171.65864
_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 0.75000 0.25000 0.50000 1.00000
  Tb2 Tb 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.25093 0.25093 0.00000 1.00000
  S4 S 0.74907 0.74907 0.00000 1.00000
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