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PuZrF7

Alexandria ALEX

Alex-ID: agm024243501 · Space group: P2_1 (#4)

Basic Information

Formula
PuZrF7
Alex-ID
agm024243501
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
314.03
ų
Cell a
6.2610
Å
Cell b
6.0117
Å
Cell c
8.5485
Å
α angle
90.00
°
β angle
102.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZrF7
Pu
2.00 · 11.1%
Zr
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-4.0116
eV/atom
Corrected total energy
-137.8566
eV
Raw total energy
-137.8566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.9519
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

PuZrF7

Computed at

2024-12-18 03:05:51

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: agm024243501).

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 agm024243501
data_agm024243501
_cell_length_a     6.26099
_cell_length_b     6.01169
_cell_length_c     8.54855
_cell_angle_alpha  90.00000
_cell_angle_beta   102.58119
_cell_angle_gamma  90.00000
_cell_volume       314.03364
_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
  Pu1 Pu 0.15635 0.30049 0.18533 1.00000
  Pu2 Pu 0.84365 0.80049 0.81467 1.00000
  Zr1 Zr 0.31246 0.29303 0.72148 1.00000
  Zr2 Zr 0.68754 0.79303 0.27852 1.00000
  F1 F 0.95639 0.09736 0.98060 1.00000
  F2 F 0.04361 0.59736 0.01940 1.00000
  F3 F 0.44688 0.55800 0.26677 1.00000
  F4 F 0.55312 0.05800 0.73323 1.00000
  F5 F 0.43887 0.02250 0.25650 1.00000
  F6 F 0.56113 0.52250 0.74350 1.00000
  F7 F 0.91970 0.03393 0.28969 1.00000
  F8 F 0.08030 0.53393 0.71031 1.00000
  F9 F 0.26703 0.29756 0.47890 1.00000
  F10 F 0.73297 0.79756 0.52110 1.00000
  F11 F 0.35813 0.28486 0.96628 1.00000
  F12 F 0.64187 0.78486 0.03372 1.00000
  F13 F 0.90491 0.53565 0.29325 1.00000
  F14 F 0.09509 0.03565 0.70675 1.00000
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