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CePuF7

Alexandria ALEX

Alex-ID: agm024230733 · Space group: P2_1 (#4)

Basic Information

Formula
CePuF7
Alex-ID
agm024230733
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
332.95
ų
Cell a
6.3954
Å
Cell b
6.1419
Å
Cell c
8.7047
Å
α angle
90.00
°
β angle
103.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePuF7
Ce
2.00 · 11.1%
Pu
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-4.1006
eV/atom
Corrected total energy
-134.2295
eV
Raw total energy
-134.2295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
16.3870
Total magnetisation
10.0036
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

CePuF7

Computed at

2024-12-03 04:42:37

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: agm024230733).

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 agm024230733
data_agm024230733
_cell_length_a     6.39542
_cell_length_b     6.14186
_cell_length_c     8.70468
_cell_angle_alpha  90.00000
_cell_angle_beta   103.14992
_cell_angle_gamma  90.00000
_cell_volume       332.95201
_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
  Ce1 Ce 0.65482 0.29760 0.18929 1.00000
  Ce2 Ce 0.34518 0.79760 0.81071 1.00000
  Pu1 Pu 0.81339 0.29594 0.72581 1.00000
  Pu2 Pu 0.18661 0.79594 0.27419 1.00000
  F1 F 0.49118 0.06044 0.99527 1.00000
  F2 F 0.50882 0.56044 0.00473 1.00000
  F3 F 0.91886 0.56057 0.25503 1.00000
  F4 F 0.08114 0.06057 0.74497 1.00000
  F5 F 0.92691 0.04235 0.25298 1.00000
  F6 F 0.07309 0.54235 0.74702 1.00000
  F7 F 0.43830 0.04759 0.29321 1.00000
  F8 F 0.56170 0.54759 0.70679 1.00000
  F9 F 0.77607 0.29892 0.47023 1.00000
  F10 F 0.22393 0.79892 0.52977 1.00000
  F11 F 0.85634 0.29845 0.98195 1.00000
  F12 F 0.14366 0.79845 0.01805 1.00000
  F13 F 0.41620 0.52175 0.28971 1.00000
  F14 F 0.58380 0.02175 0.71029 1.00000
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