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Tb2ErPuS4

Alexandria ALEX

Alex-ID: agm034154367 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Tb2ErPuS4
Alex-ID
agm034154367
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
339.92
ų
Cell a
7.8330
Å
Cell b
7.8330
Å
Cell c
7.8330
Å
α angle
120.14
°
β angle
119.83
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErPuS4
Tb
4.00 · 25.0%
Er
2.00 · 12.5%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.2884
eV/atom
Corrected total energy
-125.9522
eV
Raw total energy
-120.6445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
16.2808
Total magnetisation
11.4512
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Tb2Er3PuS6 TbErPuS3 Tb5PuS6

Computed at

2024-11-09 02:24:04.982044

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: agm034154367).

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 agm034154367
data_agm034154367
_cell_length_a     7.83300
_cell_length_b     7.83300
_cell_length_c     7.83300
_cell_angle_alpha  120.13581
_cell_angle_beta   119.82837
_cell_angle_gamma  90.03123
_cell_volume       339.92435
_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 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24897 0.24809 0.00089 1.00000
  S2 S 0.74720 0.24809 0.49911 1.00000
  S3 S 0.25280 0.75191 0.50089 1.00000
  S4 S 0.75103 0.75191 0.99911 1.00000
  S5 S 0.74927 0.75312 0.50385 1.00000
  S6 S 0.74927 0.24542 0.99615 1.00000
  S7 S 0.25073 0.75458 0.00385 1.00000
  S8 S 0.25073 0.24688 0.49615 1.00000
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