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CaPu5S6

Alexandria ALEX

Alex-ID: agm006137283 · Space group: C2/m (#12)

Basic Information

Formula
CaPu5S6
Alex-ID
agm006137283
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.49
ų
Cell a
6.8958
Å
Cell b
6.8920
Å
Cell c
6.8922
Å
α angle
60.00
°
β angle
80.42
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPu5S6
Ca
1.00 · 8.3%
S
6.00 · 50.0%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-2.1289
eV/atom
Corrected total energy
-123.9735
eV
Raw total energy
-119.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
40.1088
Total magnetisation
28.5182
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

PuS CaS

Computed at

2023-09-09 14:06:34.244322

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: agm006137283).

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 agm006137283
data_agm006137283
_cell_length_a     6.89580
_cell_length_b     6.89198
_cell_length_c     6.89219
_cell_angle_alpha  60.00100
_cell_angle_beta   80.41739
_cell_angle_gamma  70.55215
_cell_volume       267.48972
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74804 0.08400 0.33643 1.00000
  S2 S 0.25196 0.57957 0.33643 1.00000
  S3 S 0.25152 0.25262 0.00000 1.00000
  S4 S 0.74848 0.74738 1.00000 1.00000
  S5 S 0.74804 0.42043 0.66357 1.00000
  S6 S 0.25196 0.91600 0.66357 1.00000
  Pu1 Pu 0.50000 0.16588 0.66825 1.00000
  Pu2 Pu 0.00000 0.33328 0.33344 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 1.00000 0.66672 0.66656 1.00000
  Pu5 Pu 0.50000 0.83412 0.33175 1.00000
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