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PuGeF7

Alexandria ALEX

Alex-ID: agm024124663 · Space group: P2_1 (#4)

Basic Information

Formula
PuGeF7
Alex-ID
agm024124663
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
272.38
ų
Cell a
6.1022
Å
Cell b
5.5628
Å
Cell c
8.1945
Å
α angle
90.00
°
β angle
101.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGeF7
Pu
2.00 · 11.1%
Ge
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-3.3161
eV/atom
Corrected total energy
-117.4768
eV
Raw total energy
-117.4768
eV

Electronic Structure

Indirect band gap
0.0074
eV
Direct band gap
0.0192
eV
DOS at Fermi level
20.0067
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

PuGeF7

Computed at

2024-12-18 01:23:34

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: agm024124663).

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 agm024124663
data_agm024124663
_cell_length_a     6.10220
_cell_length_b     5.56284
_cell_length_c     8.19447
_cell_angle_alpha  90.00000
_cell_angle_beta   101.70446
_cell_angle_gamma  90.00000
_cell_volume       272.38214
_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 0.33517 0.24446 0.31066 1.00000
  Pu2 Pu 0.66483 0.74446 0.68934 1.00000
  Ge1 Ge 0.19436 0.23261 0.77840 1.00000
  Ge2 Ge 0.80564 0.73261 0.22160 1.00000
  F1 F 0.42392 0.58587 0.46838 1.00000
  F2 F 0.57608 0.08587 0.53162 1.00000
  F3 F 0.03433 0.51825 0.22421 1.00000
  F4 F 0.96567 0.01825 0.77579 1.00000
  F5 F 0.23598 0.24269 0.00495 1.00000
  F6 F 0.76402 0.74269 0.99505 1.00000
  F7 F 0.01011 0.97917 0.23805 1.00000
  F8 F 0.98989 0.47917 0.76195 1.00000
  F9 F 0.61294 0.47489 0.20577 1.00000
  F10 F 0.38706 0.97489 0.79423 1.00000
  F11 F 0.42803 0.44180 0.78811 1.00000
  F12 F 0.57197 0.94180 0.21189 1.00000
  F13 F 0.14617 0.21825 0.55063 1.00000
  F14 F 0.85383 0.71825 0.44937 1.00000
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