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CsPuScF6

Alexandria ALEX

Alex-ID: agm005072212 · Space group: Imma (#74)

Basic Information

Formula
CsPuScF6
Alex-ID
agm005072212
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
351.08
ų
Cell a
7.4969
Å
Cell b
8.2104
Å
Cell c
7.9646
Å
α angle
121.03
°
β angle
118.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPuScF6
Cs
2.00 · 11.1%
Pu
2.00 · 11.1%
Sc
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-3.7400
eV/atom
Corrected total energy
-127.4070
eV
Raw total energy
-127.4070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
23.3799
Total magnetisation
12.0012
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Pu3F8 CsScF4 Pu

Computed at

2022-08-07 11:09:21.433070

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: agm005072212).

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 agm005072212
data_agm005072212
_cell_length_a     7.49685
_cell_length_b     8.21042
_cell_length_c     7.96464
_cell_angle_alpha  121.02616
_cell_angle_beta   118.07542
_cell_angle_gamma  90.00000
_cell_volume       351.07528
_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 0.86042 0.61042 0.72084 1.00000
  Cs2 Cs 0.13958 0.38958 0.27916 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  F1 F 0.47722 0.72722 0.95444 1.00000
  F2 F 0.88039 0.13039 0.76077 1.00000
  F3 F 0.81871 0.11505 0.25262 1.00000
  F4 F 0.43392 0.63757 0.25262 1.00000
  F5 F 0.43392 0.11505 0.25262 1.00000
  F6 F 0.81871 0.63757 0.25262 1.00000
  F7 F 0.52278 0.27278 0.04556 1.00000
  F8 F 0.11961 0.86961 0.23923 1.00000
  F9 F 0.18129 0.88495 0.74738 1.00000
  F10 F 0.56608 0.36243 0.74738 1.00000
  F11 F 0.56608 0.88495 0.74738 1.00000
  F12 F 0.18129 0.36243 0.74738 1.00000
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