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Cs3Tm2PuS6

Alexandria ALEX

Alex-ID: agm004643194 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Tm2PuS6
Alex-ID
agm004643194
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.69
ų
Cell a
7.1105
Å
Cell b
7.1105
Å
Cell c
8.3745
Å
α angle
98.14
°
β angle
98.14
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tm2PuS6
Cs
3.00 · 25.0%
Tm
2.00 · 16.7%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-2.0434
eV/atom
Corrected total energy
-75.1302
eV
Raw total energy
-71.1495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.3437
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

CsPuS2 CsTmS2

Computed at

2022-07-02 08:03:34.008766

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: agm004643194).

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 agm004643194
data_agm004643194
_cell_length_a     7.11055
_cell_length_b     7.11055
_cell_length_c     8.37448
_cell_angle_alpha  98.13554
_cell_angle_beta   98.13554
_cell_angle_gamma  120.00025
_cell_volume       351.69154
_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
  Cs1 Cs 0.16666 0.83334 0.50000 1.00000
  Cs2 Cs 0.83334 0.16666 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.33335 0.66665 0.00000 1.00000
  Tm2 Tm 0.66665 0.33335 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.94012 0.59978 0.82039 1.00000
  S2 S 0.71954 0.71954 0.17956 1.00000
  S3 S 0.05988 0.40022 0.17961 1.00000
  S4 S 0.59978 0.94012 0.82039 1.00000
  S5 S 0.28046 0.28046 0.82044 1.00000
  S6 S 0.40022 0.05988 0.17961 1.00000
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