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TmPuS3

Alexandria ALEX

Alex-ID: agm003710158 · Space group: Imma (#74)

Basic Information

Formula
TmPuS3
Alex-ID
agm003710158
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
225.43
ų
Cell a
5.3073
Å
Cell b
8.0767
Å
Cell c
7.1419
Å
α angle
124.43
°
β angle
111.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPuS3
Tm
2.00 · 20.0%
Pu
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2907
eV/atom
Formation energy
-2.0144
eV/atom
Corrected total energy
-82.5151
eV
Raw total energy
-78.5344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
14.8122
Total magnetisation
9.9111
μB

Additional Information

Prototype ID

ABC3_6898_spg74

Decomposition

Pu2S3 Tm2S3

Computed at

2022-04-18 01:17:45.432183

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: agm003710158).

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 agm003710158
data_agm003710158
_cell_length_a     5.30729
_cell_length_b     8.07669
_cell_length_c     7.14190
_cell_angle_alpha  124.43311
_cell_angle_beta   111.81185
_cell_angle_gamma  90.00000
_cell_volume       225.42740
_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 0.25000 0.19881 0.50000 1.00000
  Tm2 Tm 0.75000 0.80119 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  S1 S 0.06148 0.22227 0.12295 1.00000
  S2 S 0.43852 0.59931 0.87705 1.00000
  S3 S 0.56148 0.40069 0.12295 1.00000
  S4 S 0.93852 0.77773 0.87705 1.00000
  S5 S 0.25000 0.85523 0.50000 1.00000
  S6 S 0.75000 0.14477 0.50000 1.00000
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