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Pu2GaCuS5

Alexandria ALEX

Alex-ID: agm005157641 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pu2GaCuS5
Alex-ID
agm005157641
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
362.45
ų
Cell a
3.8144
Å
Cell b
8.6517
Å
Cell c
11.2600
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2GaCuS5
Pu
4.00 · 22.2%
Ga
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-1.4652
eV/atom
Corrected total energy
-139.3551
eV
Raw total energy
-132.7205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
32.0819
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC2D5_198_spg36

Decomposition

GaCuS2 Pu2S3

Computed at

2023-01-19 13:52:52.455536

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: agm005157641).

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 agm005157641
data_agm005157641
_cell_length_a     3.81442
_cell_length_b     8.65173
_cell_length_c     11.25996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.73502
_cell_volume       362.45214
_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 0.87137 0.74273 0.79774 1.00000
  Pu2 Pu 0.11788 0.23576 0.67422 1.00000
  Pu3 Pu 0.12863 0.25727 0.29774 1.00000
  Pu4 Pu 0.88212 0.76424 0.17422 1.00000
  Ga1 Ga 0.57409 0.14817 0.95139 1.00000
  Ga2 Ga 0.42591 0.85183 0.45139 1.00000
  Cu1 Cu 0.75612 0.51225 0.57230 1.00000
  Cu2 Cu 0.24388 0.48775 0.07230 1.00000
  S1 S 0.36348 0.72696 0.98995 1.00000
  S2 S 0.68537 0.37073 0.83835 1.00000
  S3 S 0.49997 0.99994 0.77715 1.00000
  S4 S 0.29287 0.58573 0.66169 1.00000
  S5 S 0.95675 0.91350 0.56117 1.00000
  S6 S 0.63652 0.27304 0.48995 1.00000
  S7 S 0.31463 0.62927 0.33835 1.00000
  S8 S 0.50003 0.00006 0.27715 1.00000
  S9 S 0.70713 0.41427 0.16169 1.00000
  S10 S 0.04325 0.08650 0.06117 1.00000
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