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UFeNiO6

Alexandria ALEX

Alex-ID: agm005079063 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
UFeNiO6
Alex-ID
agm005079063
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
212.62
ų
Cell a
4.8234
Å
Cell b
4.8234
Å
Cell c
9.1389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UFeNiO6
U
2.00 · 11.1%
Fe
2.00 · 11.1%
Ni
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-2.2083
eV/atom
Corrected total energy
-150.3179
eV
Raw total energy
-132.0964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9905
Total magnetisation
7.9966
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Fe3Ni3O8 NiO8 Fe2O3 UO3

Computed at

2022-08-09 10:19:55.579818

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: agm005079063).

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 agm005079063
data_agm005079063
_cell_length_a     4.82343
_cell_length_b     4.82343
_cell_length_c     9.13889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.62050
_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 0.50000 0.50000 0.50027 1.00000
  U2 U 0.00000 0.00000 0.00027 1.00000
  Fe1 Fe 0.50000 0.50000 0.83538 1.00000
  Fe2 Fe 0.00000 0.00000 0.33538 1.00000
  Ni1 Ni 0.50000 0.50000 0.16484 1.00000
  Ni2 Ni 0.00000 0.00000 0.66484 1.00000
  O1 O 0.18259 0.81741 0.49874 1.00000
  O2 O 0.81741 0.18259 0.49874 1.00000
  O3 O 0.31741 0.31741 0.99874 1.00000
  O4 O 0.68259 0.68259 0.99874 1.00000
  O5 O 0.19032 0.80968 0.17247 1.00000
  O6 O 0.80968 0.19032 0.17247 1.00000
  O7 O 0.30968 0.30968 0.67247 1.00000
  O8 O 0.69032 0.69032 0.67247 1.00000
  O9 O 0.80810 0.19190 0.82855 1.00000
  O10 O 0.19190 0.80810 0.82855 1.00000
  O11 O 0.69190 0.69190 0.32855 1.00000
  O12 O 0.30810 0.30810 0.32855 1.00000
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