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PuZrF7

Alexandria ALEX

Alex-ID: agm024172988 · Space group: P2_1 (#4)

Basic Information

Formula
PuZrF7
Alex-ID
agm024172988
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
290.12
ų
Cell a
6.2467
Å
Cell b
5.6944
Å
Cell c
8.4062
Å
α angle
90.00
°
β angle
104.02
°
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
0.0402
eV/atom
Formation energy
-3.9746
eV/atom
Corrected total energy
-137.1913
eV
Raw total energy
-137.1913
eV

Electronic Structure

Indirect band gap
0.2074
eV
Direct band gap
0.2139
eV
DOS at Fermi level
9.8357
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

PuZrF7

Computed at

2025-01-02 10:32:03

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: agm024172988).

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 agm024172988
data_agm024172988
_cell_length_a     6.24673
_cell_length_b     5.69437
_cell_length_c     8.40621
_cell_angle_alpha  90.00000
_cell_angle_beta   104.01542
_cell_angle_gamma  90.00000
_cell_volume       290.11729
_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 0.30632 0.29328 0.72873 1.00000
  Pu2 Pu 0.69368 0.79328 0.27127 1.00000
  Zr1 Zr 0.15481 0.29917 0.18753 1.00000
  Zr2 Zr 0.84519 0.79917 0.81247 1.00000
  F1 F 0.97421 0.10401 0.98513 1.00000
  F2 F 0.02579 0.60401 0.01487 1.00000
  F3 F 0.38082 0.57459 0.26130 1.00000
  F4 F 0.61918 0.07459 0.73870 1.00000
  F5 F 0.42175 0.07345 0.26503 1.00000
  F6 F 0.57825 0.57345 0.73497 1.00000
  F7 F 0.00824 0.00018 0.28228 1.00000
  F8 F 0.99176 0.50018 0.71772 1.00000
  F9 F 0.22809 0.32895 0.45314 1.00000
  F10 F 0.77191 0.82895 0.54686 1.00000
  F11 F 0.34802 0.31368 0.00404 1.00000
  F12 F 0.65198 0.81368 0.99596 1.00000
  F13 F 0.86649 0.43750 0.24015 1.00000
  F14 F 0.13351 0.93750 0.75985 1.00000
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