Navigation

HEAS Data Platform · Materials Science Database

UNb6O16

Alexandria ALEX

Alex-ID: agm005218655 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
UNb6O16
Alex-ID
agm005218655
Elements
3
Sites
23
Space group
C2 (#5)
Crystal system
monoclinic
Volume
321.81
ų
Cell a
11.5373
Å
Cell b
11.5373
Å
Cell c
7.4173
Å
α angle
84.02
°
β angle
84.02
°
γ angle
19.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNb6O16
U
1.00 · 4.3%
Nb
6.00 · 26.1%
O
16.00 · 69.6%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-3.0649
eV/atom
Corrected total energy
-221.5309
eV
Raw total energy
-210.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
12.9128
Total magnetisation
2.7715
μB

Additional Information

Prototype ID

AB6C16_19_spg5

Decomposition

Nb12O29 NbO2 UO2

Computed at

2023-05-09 11:41:39.918485

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: agm005218655).

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 agm005218655
data_agm005218655
_cell_length_a     11.53725
_cell_length_b     11.53725
_cell_length_c     7.41729
_cell_angle_alpha  84.01663
_cell_angle_beta   84.01663
_cell_angle_gamma  19.13466
_cell_volume       321.81408
_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 0.01486 0.98514 0.00000 1.00000
  Nb1 Nb 0.10397 0.04235 0.47244 1.00000
  Nb2 Nb 0.68281 0.57951 0.11312 1.00000
  Nb3 Nb 0.10809 0.33698 0.67801 1.00000
  Nb4 Nb 0.66302 0.89191 0.32199 1.00000
  Nb5 Nb 0.42049 0.31719 0.88688 1.00000
  Nb6 Nb 0.95765 0.89603 0.52756 1.00000
  O1 O 0.03951 0.98850 0.67538 1.00000
  O2 O 0.60897 0.54874 0.38987 1.00000
  O3 O 0.56470 0.54808 0.97920 1.00000
  O4 O 0.13965 0.07088 0.17751 1.00000
  O5 O 0.13007 0.15249 0.58314 1.00000
  O6 O 0.64886 0.75784 0.21676 1.00000
  O7 O 0.90929 0.44444 0.89932 1.00000
  O8 O 0.63341 0.83564 0.59887 1.00000
  O9 O 0.16436 0.36659 0.40113 1.00000
  O10 O 0.55556 0.09071 0.10068 1.00000
  O11 O 0.24216 0.35114 0.78324 1.00000
  O12 O 0.84751 0.86993 0.41686 1.00000
  O13 O 0.92912 0.86035 0.82249 1.00000
  O14 O 0.45192 0.43530 0.02080 1.00000
  O15 O 0.45126 0.39103 0.61013 1.00000
  O16 O 0.01150 0.96049 0.32462 1.00000
Get direct link