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CsYPuCl6

Alexandria ALEX

Alex-ID: agm005072829 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CsYPuCl6
Alex-ID
agm005072829
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
710.03
ų
Cell a
9.7906
Å
Cell b
10.1484
Å
Cell c
10.0388
Å
α angle
120.36
°
β angle
119.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYPuCl6
Cs
2.00 · 11.1%
Y
2.00 · 11.1%
Pu
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-2.4116
eV/atom
Corrected total energy
-101.7586
eV
Raw total energy
-101.7586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
33.9338
Total magnetisation
12.0088
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CsY2Cl7 Cs2YCl5 CsPu2Cl6 Pu

Computed at

2022-08-06 16:01:37.251278

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: agm005072829).

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 agm005072829
data_agm005072829
_cell_length_a     9.79056
_cell_length_b     10.14836
_cell_length_c     10.03884
_cell_angle_alpha  120.36156
_cell_angle_beta   119.18521
_cell_angle_gamma  90.00000
_cell_volume       710.02618
_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 0.90878 0.65878 0.81755 1.00000
  Cs2 Cs 0.09122 0.34122 0.18245 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.44153 0.69153 0.88307 1.00000
  Cl2 Cl 0.84531 0.09531 0.69063 1.00000
  Cl3 Cl 0.82171 0.08629 0.24913 1.00000
  Cl4 Cl 0.42743 0.66284 0.24913 1.00000
  Cl5 Cl 0.42743 0.08629 0.24913 1.00000
  Cl6 Cl 0.82171 0.66284 0.24913 1.00000
  Cl7 Cl 0.55847 0.30847 0.11693 1.00000
  Cl8 Cl 0.15469 0.90469 0.30937 1.00000
  Cl9 Cl 0.17829 0.91371 0.75087 1.00000
  Cl10 Cl 0.57257 0.33716 0.75087 1.00000
  Cl11 Cl 0.57257 0.91371 0.75087 1.00000
  Cl12 Cl 0.17829 0.33716 0.75087 1.00000
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