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UNi(OF2)3

Alexandria ALEX

Alex-ID: agm005284481 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
UNi(OF2)3
Alex-ID
agm005284481
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
327.57
ų
Cell a
6.4271
Å
Cell b
6.4271
Å
Cell c
8.9374
Å
α angle
73.76
°
β angle
73.76
°
γ angle
70.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNi(OF2)3
U
2.00 · 9.1%
Ni
2.00 · 9.1%
O
6.00 · 27.3%
F
12.00 · 54.5%

Energy & Stability

Energy above hull
0.5004
eV/atom
Formation energy
-2.1936
eV/atom
Corrected total energy
-129.1990
eV
Raw total energy
-120.6572
eV

Electronic Structure

Indirect band gap
0.6860
eV
Direct band gap
0.6860
eV
DOS at Fermi level
-0.1937
Total magnetisation
11.9364
μB

Additional Information

Prototype ID

ABC3D6_109_spg15

Decomposition

U(OF)2 Ni(OF)2 UF6

Computed at

2023-05-09 06:42:18.131888

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: agm005284481).

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 agm005284481
data_agm005284481
_cell_length_a     6.42714
_cell_length_b     6.42714
_cell_length_c     8.93741
_cell_angle_alpha  73.75759
_cell_angle_beta   73.75759
_cell_angle_gamma  70.85268
_cell_volume       327.57411
_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 0.34973 0.65027 0.75000 1.00000
  U2 U 0.65027 0.34973 0.25000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  O1 O 0.82779 0.92975 0.97268 1.00000
  O2 O 0.07025 0.17221 0.52732 1.00000
  O3 O 0.17221 0.07025 0.02732 1.00000
  O4 O 0.92975 0.82779 0.47268 1.00000
  O5 O 0.09150 0.90850 0.75000 1.00000
  O6 O 0.90850 0.09150 0.25000 1.00000
  F1 F 0.47187 0.28584 0.83287 1.00000
  F2 F 0.71416 0.52813 0.66713 1.00000
  F3 F 0.52813 0.71416 0.16713 1.00000
  F4 F 0.28584 0.47187 0.33287 1.00000
  F5 F 0.50362 0.84942 0.82649 1.00000
  F6 F 0.15058 0.49638 0.67351 1.00000
  F7 F 0.49638 0.15058 0.17351 1.00000
  F8 F 0.84942 0.50362 0.32649 1.00000
  F9 F 0.41687 0.77572 0.50886 1.00000
  F10 F 0.22428 0.58313 0.99114 1.00000
  F11 F 0.58313 0.22428 0.49114 1.00000
  F12 F 0.77572 0.41687 0.00886 1.00000
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