Navigation

HEAS Data Platform · Materials Science Database

Pu2CuS4

Alexandria ALEX

Alex-ID: agm003447481 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu2CuS4
Alex-ID
agm003447481
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
277.01
ų
Cell a
6.6110
Å
Cell b
5.5885
Å
Cell c
7.8349
Å
α angle
90.00
°
β angle
106.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CuS4
Pu
4.00 · 28.6%
Cu
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-1.5606
eV/atom
Corrected total energy
-120.5162
eV
Raw total energy
-115.2085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
38.7287
Total magnetisation
-0.1211
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

CuS Pu2S3

Computed at

2022-02-20 00:52:28.391318

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: agm003447481).

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 agm003447481
data_agm003447481
_cell_length_a     6.61099
_cell_length_b     5.58849
_cell_length_c     7.83488
_cell_angle_alpha  90.00000
_cell_angle_beta   106.86560
_cell_angle_gamma  90.00000
_cell_volume       277.01278
_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 0.75384 0.75000 0.06040 1.00000
  Pu2 Pu 0.24616 0.25000 0.93960 1.00000
  Pu3 Pu 0.23451 0.25000 0.43764 1.00000
  Pu4 Pu 0.76549 0.75000 0.56236 1.00000
  Cu1 Cu 0.25196 0.75000 0.18692 1.00000
  Cu2 Cu 0.74804 0.25000 0.81308 1.00000
  S1 S 0.51908 0.48400 0.25700 1.00000
  S2 S 0.07297 0.75000 0.89462 1.00000
  S3 S 0.92703 0.25000 0.10538 1.00000
  S4 S 0.51908 0.01600 0.25700 1.00000
  S5 S 0.93045 0.25000 0.61016 1.00000
  S6 S 0.48092 0.98400 0.74300 1.00000
  S7 S 0.48092 0.51600 0.74300 1.00000
  S8 S 0.06955 0.75000 0.38984 1.00000
Get direct link