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Tb2HoPuS4

Alexandria ALEX

Alex-ID: agm045216635 · Space group: Imma (#74)

Basic Information

Formula
Tb2HoPuS4
Alex-ID
agm045216635
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
341.26
ų
Cell a
7.8436
Å
Cell b
7.8436
Å
Cell c
7.8436
Å
α angle
120.16
°
β angle
119.82
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoPuS4
Tb
4.00 · 25.0%
Ho
2.00 · 12.5%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-2.2934
eV/atom
Corrected total energy
-126.0638
eV
Raw total energy
-120.7561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
16.1185
Total magnetisation
11.4644
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Tb5PuS6 Tb2Ho3PuS6 TbHoPuS3

Computed at

2024-11-01 08:37:35.960575

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: agm045216635).

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 agm045216635
data_agm045216635
_cell_length_a     7.84360
_cell_length_b     7.84360
_cell_length_c     7.84360
_cell_angle_alpha  120.15964
_cell_angle_beta   119.82060
_cell_angle_gamma  90.01736
_cell_volume       341.26481
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.25035 0.25130 0.99905 1.00000
  S2 S 0.75225 0.25130 0.50095 1.00000
  S3 S 0.24775 0.74870 0.49905 1.00000
  S4 S 0.74965 0.74870 0.00095 1.00000
  S5 S 0.75074 0.25334 0.00260 1.00000
  S6 S 0.75074 0.74814 0.49740 1.00000
  S7 S 0.24926 0.25186 0.50260 1.00000
  S8 S 0.24926 0.74666 0.99740 1.00000
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