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TmPu3S4

Alexandria ALEX

Alex-ID: agm045969481 · Space group: P2/c (#13)

Basic Information

Formula
TmPu3S4
Alex-ID
agm045969481
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
343.67
ų
Cell a
6.7985
Å
Cell b
7.8703
Å
Cell c
6.8146
Å
α angle
90.00
°
β angle
109.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu3S4
Tm
2.00 · 12.5%
Pu
6.00 · 37.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-2.1514
eV/atom
Corrected total energy
-162.3764
eV
Raw total energy
-157.0687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
49.0896
Total magnetisation
34.0471
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

TmPu2S3 PuS

Computed at

2025-04-01 21:37:21

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: agm045969481).

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 agm045969481
data_agm045969481
_cell_length_a     6.79845
_cell_length_b     7.87027
_cell_length_c     6.81457
_cell_angle_alpha  90.00000
_cell_angle_beta   109.51507
_cell_angle_gamma  90.00000
_cell_volume       343.67203
_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 0.75000 0.12409 0.50000 1.00000
  Tm2 Tm 0.25000 0.87591 0.50000 1.00000
  Pu1 Pu 0.75000 0.62623 0.50000 1.00000
  Pu2 Pu 0.25000 0.37377 0.50000 1.00000
  Pu3 Pu 0.75000 0.37383 0.00000 1.00000
  Pu4 Pu 0.75000 0.87556 0.00000 1.00000
  Pu5 Pu 0.25000 0.62617 0.00000 1.00000
  Pu6 Pu 0.25000 0.12444 0.00000 1.00000
  S1 S 0.50204 0.37289 0.25245 1.00000
  S2 S 0.00031 0.12203 0.25543 1.00000
  S3 S 0.00204 0.62711 0.25245 1.00000
  S4 S 0.50031 0.87797 0.25543 1.00000
  S5 S 0.49969 0.12203 0.74457 1.00000
  S6 S 0.99796 0.37289 0.74755 1.00000
  S7 S 0.99969 0.87797 0.74457 1.00000
  S8 S 0.49796 0.62711 0.74755 1.00000
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