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Tm2Pu(AgS2)3

Alexandria ALEX

Alex-ID: agm019490296 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Pu(AgS2)3
Alex-ID
agm019490296
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.37
ų
Cell a
7.7979
Å
Cell b
7.7979
Å
Cell c
12.3461
Å
α angle
59.63
°
β angle
59.63
°
γ angle
30.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Pu(AgS2)3
Tm
2.00 · 16.7%
Pu
1.00 · 8.3%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-1.5356
eV/atom
Corrected total energy
-75.0205
eV
Raw total energy
-71.0397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
8.4509
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

PuS2 TmAgS2 Ag

Computed at

2024-11-03 03:39:52.432130

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: agm019490296).

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 agm019490296
data_agm019490296
_cell_length_a     7.79790
_cell_length_b     7.79790
_cell_length_c     12.34611
_cell_angle_alpha  59.62688
_cell_angle_beta   59.62688
_cell_angle_gamma  30.37808
_cell_volume       323.36966
_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
  Tm1 Tm 0.83080 0.83080 0.33689 1.00000
  Tm2 Tm 0.16920 0.16920 0.66311 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.83725 0.83725 0.82605 1.00000
  Ag3 Ag 0.16275 0.16275 0.17395 1.00000
  S1 S 0.29841 0.29841 0.21692 1.00000
  S2 S 0.63519 0.63519 0.54386 1.00000
  S3 S 0.70159 0.70159 0.78308 1.00000
  S4 S 0.97267 0.97267 0.86954 1.00000
  S5 S 0.02733 0.02733 0.13046 1.00000
  S6 S 0.36481 0.36481 0.45614 1.00000
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