Navigation

HEAS Data Platform · Materials Science Database

Pu2PtS

Alexandria ALEX

Alex-ID: agm005754376 · Space group: Cmcm (#63)

Basic Information

Formula
Pu2PtS
Alex-ID
agm005754376
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
182.53
ų
Cell a
4.1245
Å
Cell b
3.9521
Å
Cell c
11.3708
Å
α angle
100.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PtS
Pu
4.00 · 50.0%
Pt
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-1.3811
eV/atom
Corrected total energy
-88.8078
eV
Raw total energy
-87.4809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
35.3397
Total magnetisation
22.9126
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

PuPt PuS

Computed at

2023-07-13 16:25:38.068464

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: agm005754376).

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 agm005754376
data_agm005754376
_cell_length_a     4.12448
_cell_length_b     3.95211
_cell_length_c     11.37076
_cell_angle_alpha  100.00790
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.52752
_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
  Pu1 Pu 0.75000 0.68305 0.36611 1.00000
  Pu2 Pu 0.25000 0.31695 0.63389 1.00000
  Pu3 Pu 0.75000 0.93225 0.86451 1.00000
  Pu4 Pu 0.25000 0.06775 0.13549 1.00000
  Pt1 Pt 0.25000 0.45507 0.91015 1.00000
  Pt2 Pt 0.75000 0.54493 0.08985 1.00000
  S1 S 0.25000 0.19224 0.38447 1.00000
  S2 S 0.75000 0.80776 0.61553 1.00000
Get direct link