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Tb3Pr2PuS6

Alexandria ALEX

Alex-ID: agm028958688 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Pr2PuS6
Alex-ID
agm028958688
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.11
ų
Cell a
8.9338
Å
Cell b
8.9338
Å
Cell c
8.0157
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr2PuS6
Tb
3.00 · 25.0%
Pr
2.00 · 16.7%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-2.3201
eV/atom
Corrected total energy
-90.4027
eV
Raw total energy
-86.4219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
8.7299
Total magnetisation
5.8249
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb2Pr3PuS6 Tb5PuS6

Computed at

2025-02-06 17:24:56

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: agm028958688).

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 agm028958688
data_agm028958688
_cell_length_a     8.93383
_cell_length_b     8.93383
_cell_length_c     8.01574
_cell_angle_alpha  76.91260
_cell_angle_beta   103.08740
_cell_angle_gamma  154.27361
_cell_volume       270.11005
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.83358 0.16642 0.16997 1.00000
  Tb3 Tb 0.16642 0.83358 0.83003 1.00000
  Pr1 Pr 0.16609 0.83391 0.33625 1.00000
  Pr2 Pr 0.83391 0.16609 0.66375 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66422 0.33578 0.59322 1.00000
  S2 S 0.33342 0.66658 0.92732 1.00000
  S3 S 0.33578 0.66422 0.40678 1.00000
  S4 S 0.00384 0.99616 0.75430 1.00000
  S5 S 0.99616 0.00384 0.24570 1.00000
  S6 S 0.66658 0.33342 0.07268 1.00000
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