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PmTm(PuS2)2

Alexandria ALEX

Alex-ID: agm044429462 · Space group: Imma (#74)

Basic Information

Formula
PmTm(PuS2)2
Alex-ID
agm044429462
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
348.48
ų
Cell a
7.9008
Å
Cell b
7.9008
Å
Cell c
7.9008
Å
α angle
120.15
°
β angle
119.94
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm(PuS2)2
Pm
2.00 · 12.5%
Tm
2.00 · 12.5%
Pu
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-2.2165
eV/atom
Corrected total energy
-144.2551
eV
Raw total energy
-138.9474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
31.9062
Total magnetisation
-0.3425
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

PmPuS2 TmPuS2

Computed at

2024-11-09 02:34:08.802419

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: agm044429462).

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 agm044429462
data_agm044429462
_cell_length_a     7.90082
_cell_length_b     7.90082
_cell_length_c     7.90082
_cell_angle_alpha  120.15458
_cell_angle_beta   119.94267
_cell_angle_gamma  89.91590
_cell_volume       348.48092
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Pu4 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.75390 0.75909 0.50519 1.00000
  S2 S 0.75390 0.24871 0.99481 1.00000
  S3 S 0.24610 0.75129 0.00519 1.00000
  S4 S 0.24610 0.24091 0.49481 1.00000
  S5 S 0.75865 0.75184 0.00681 1.00000
  S6 S 0.24503 0.75184 0.49319 1.00000
  S7 S 0.75497 0.24816 0.50681 1.00000
  S8 S 0.24135 0.24816 0.99319 1.00000
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