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UNb4O12

Alexandria ALEX

Alex-ID: agm005240876 · Space group: I4/mmm (#139)

Basic Information

Formula
UNb4O12
Alex-ID
agm005240876
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.96
ų
Cell a
8.8582
Å
Cell b
8.8582
Å
Cell c
8.8582
Å
α angle
143.11
°
β angle
143.11
°
γ angle
53.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNb4O12
U
1.00 · 5.9%
Nb
4.00 · 23.5%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-3.0497
eV/atom
Corrected total energy
-162.9100
eV
Raw total energy
-154.4826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7817
Total magnetisation
2.0053
μB

Additional Information

Prototype ID

AB4C12_72_spg139

Decomposition

U2O5 Nb12O29 UO2

Computed at

2023-05-07 11:53:24.854388

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: agm005240876).

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 agm005240876
data_agm005240876
_cell_length_a     8.85819
_cell_length_b     8.85819
_cell_length_c     8.85819
_cell_angle_alpha  143.10570
_cell_angle_beta   143.10570
_cell_angle_gamma  53.16670
_cell_volume       248.95713
_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
  Nb1 Nb 0.87306 0.37306 0.50000 1.00000
  Nb2 Nb 0.37306 0.87306 0.50000 1.00000
  Nb3 Nb 0.62694 0.12694 0.50000 1.00000
  Nb4 Nb 0.12694 0.62694 0.50000 1.00000
  O1 O 0.65537 0.12353 0.00000 1.00000
  O2 O 0.12353 0.65537 0.00000 1.00000
  O3 O 0.12353 0.12353 0.46816 1.00000
  O4 O 0.65537 0.65537 0.53184 1.00000
  O5 O 0.34463 0.87647 0.00000 1.00000
  O6 O 0.87647 0.34463 0.00000 1.00000
  O7 O 0.87647 0.87647 0.53184 1.00000
  O8 O 0.34463 0.34463 0.46816 1.00000
  O9 O 0.75000 0.25000 0.50000 1.00000
  O10 O 0.25000 0.75000 0.50000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.00000 0.50000 0.50000 1.00000
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