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UGe2F8

Alexandria ALEX

Alex-ID: agm003524072 · Space group: C2/m (#12)

Basic Information

Formula
UGe2F8
Alex-ID
agm003524072
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.69
ų
Cell a
4.9545
Å
Cell b
7.4059
Å
Cell c
7.4059
Å
α angle
43.85
°
β angle
100.37
°
γ angle
100.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGe2F8
U
1.00 · 9.1%
Ge
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-3.0528
eV/atom
Corrected total energy
-65.4686
eV
Raw total energy
-65.4686
eV

Electronic Structure

Indirect band gap
0.5006
eV
Direct band gap
0.5182
eV
DOS at Fermi level
-0.0313
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C8_578_spg12

Decomposition

GeF2 UF4

Computed at

2022-03-15 07:06:33.421356

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: agm003524072).

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 agm003524072
data_agm003524072
_cell_length_a     4.95455
_cell_length_b     7.40594
_cell_length_c     7.40594
_cell_angle_alpha  43.85190
_cell_angle_beta   100.36577
_cell_angle_gamma  100.36577
_cell_volume       184.69013
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.55231 0.66568 0.66568 1.00000
  Ge2 Ge 0.44769 0.33432 0.33432 1.00000
  F1 F 0.34466 0.33055 0.82915 1.00000
  F2 F 0.65534 0.17085 0.66945 1.00000
  F3 F 0.12006 0.86348 0.86348 1.00000
  F4 F 0.87994 0.13652 0.13652 1.00000
  F5 F 0.34466 0.82915 0.33055 1.00000
  F6 F 0.65534 0.66945 0.17085 1.00000
  F7 F 0.83214 0.59682 0.59682 1.00000
  F8 F 0.16786 0.40318 0.40318 1.00000
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