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Cs2PuScCl6

Alexandria ALEX

Alex-ID: agm004940176 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Cs2PuScCl6
Alex-ID
agm004940176
Elements
4
Sites
20
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
627.28
ų
Cell a
7.6253
Å
Cell b
7.6289
Å
Cell c
10.7831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuScCl6
Cs
4.00 · 20.0%
Pu
2.00 · 10.0%
Sc
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-2.2489
eV/atom
Corrected total energy
-104.7769
eV
Raw total energy
-104.7769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
30.7887
Total magnetisation
14.0042
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

Cs3ScCl6 Cs3Sc2Cl9 CsPu2Cl6 Pu

Computed at

2022-07-22 09:03:12.151783

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: agm004940176).

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 agm004940176
data_agm004940176
_cell_length_a     7.62528
_cell_length_b     7.62891
_cell_length_c     10.78305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       627.27773
_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
  Cs1 Cs 0.50000 0.74990 0.25000 1.00000
  Cs2 Cs 0.00000 0.25010 0.75000 1.00000
  Cs3 Cs 0.50000 0.74990 0.75000 1.00000
  Cs4 Cs 0.00000 0.25010 0.25000 1.00000
  Pu1 Pu 0.00000 0.74949 0.50000 1.00000
  Pu2 Pu 0.50000 0.25051 0.00000 1.00000
  Sc1 Sc 0.50000 0.24952 0.50000 1.00000
  Sc2 Sc 0.00000 0.75048 0.00000 1.00000
  Cl1 Cl 0.50000 0.25020 0.26015 1.00000
  Cl2 Cl 0.50000 0.25020 0.73985 1.00000
  Cl3 Cl 0.00000 0.74980 0.23985 1.00000
  Cl4 Cl 0.00000 0.74980 0.76015 1.00000
  Cl5 Cl 0.26030 0.00948 0.50000 1.00000
  Cl6 Cl 0.73970 0.00948 0.50000 1.00000
  Cl7 Cl 0.25997 0.48921 0.50000 1.00000
  Cl8 Cl 0.74003 0.48921 0.50000 1.00000
  Cl9 Cl 0.75997 0.51079 0.00000 1.00000
  Cl10 Cl 0.24003 0.51079 0.00000 1.00000
  Cl11 Cl 0.23970 0.99052 0.00000 1.00000
  Cl12 Cl 0.76030 0.99052 0.00000 1.00000
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