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TbEr3(PuS3)2

Alexandria ALEX

Alex-ID: agm034395849 · Space group: C2/m (#12)

Basic Information

Formula
TbEr3(PuS3)2
Alex-ID
agm034395849
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.56
ų
Cell a
8.7411
Å
Cell b
8.7411
Å
Cell c
7.8325
Å
α angle
76.65
°
β angle
76.65
°
γ angle
25.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr3(PuS3)2
Tb
1.00 · 8.3%
Er
3.00 · 25.0%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-2.2642
eV/atom
Corrected total energy
-98.9204
eV
Raw total energy
-94.9396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
15.3378
Total magnetisation
11.5275
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbErPuS3 Er2PuS3

Computed at

2024-11-03 04:08:04.405271

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: agm034395849).

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 agm034395849
data_agm034395849
_cell_length_a     8.74112
_cell_length_b     8.74112
_cell_length_c     7.83251
_cell_angle_alpha  76.65078
_cell_angle_beta   76.65078
_cell_angle_gamma  25.74511
_cell_volume       252.55637
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.16708 0.16708 0.16686 1.00000
  Er3 Er 0.83292 0.83292 0.83314 1.00000
  Pu1 Pu 0.16593 0.16593 0.66660 1.00000
  Pu2 Pu 0.83407 0.83407 0.33340 1.00000
  S1 S 0.66764 0.66764 0.92164 1.00000
  S2 S 0.33468 0.33468 0.58711 1.00000
  S3 S 0.33236 0.33236 0.07836 1.00000
  S4 S 0.00245 0.00245 0.25261 1.00000
  S5 S 0.99755 0.99755 0.74739 1.00000
  S6 S 0.66532 0.66532 0.41289 1.00000
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