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UV3O10

Alexandria ALEX

Alex-ID: agm005290141 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
UV3O10
Alex-ID
agm005290141
Elements
3
Sites
28
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
353.70
ų
Cell a
10.2574
Å
Cell b
8.9717
Å
Cell c
7.0339
Å
α angle
78.69
°
β angle
59.06
°
γ angle
42.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UV3O10
U
2.00 · 7.1%
V
6.00 · 21.4%
O
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-2.7054
eV/atom
Corrected total energy
-252.2021
eV
Raw total energy
-228.0642
eV

Electronic Structure

Indirect band gap
0.7140
eV
Direct band gap
0.7142
eV
DOS at Fermi level
-0.0665
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C10_3_spg43

Decomposition

V4O9 UV2O8 UO3

Computed at

2023-05-11 19:59:25.177231

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: agm005290141).

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 agm005290141
data_agm005290141
_cell_length_a     10.25741
_cell_length_b     8.97174
_cell_length_c     7.03387
_cell_angle_alpha  78.68972
_cell_angle_beta   59.05628
_cell_angle_gamma  42.25400
_cell_volume       353.69801
_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 0.50000 1.00000
  U2 U 0.75000 0.75000 0.75000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.25000 0.25000 0.25000 1.00000
  V3 V 0.77630 0.77630 0.22370 1.00000
  V4 V 0.22370 0.22370 0.77630 1.00000
  V5 V 0.47370 0.47370 0.02630 1.00000
  V6 V 0.02630 0.02630 0.47370 1.00000
  O1 O 0.30298 0.69392 0.90363 1.00000
  O2 O 0.09947 0.90363 0.69392 1.00000
  O3 O 0.90363 0.09947 0.30298 1.00000
  O4 O 0.69392 0.30298 0.09947 1.00000
  O5 O 0.94702 0.55608 0.34637 1.00000
  O6 O 0.15053 0.34637 0.55608 1.00000
  O7 O 0.34637 0.15053 0.94702 1.00000
  O8 O 0.55608 0.94702 0.15053 1.00000
  O9 O 0.87789 0.87789 0.12211 1.00000
  O10 O 0.12211 0.12211 0.87789 1.00000
  O11 O 0.37211 0.37211 0.12789 1.00000
  O12 O 0.12789 0.12789 0.37211 1.00000
  O13 O 0.60945 0.60945 0.39055 1.00000
  O14 O 0.39055 0.39055 0.60945 1.00000
  O15 O 0.64055 0.64055 0.85945 1.00000
  O16 O 0.85945 0.85945 0.64055 1.00000
  O17 O 0.71064 0.28936 0.71064 1.00000
  O18 O 0.28936 0.71064 0.28936 1.00000
  O19 O 0.53936 0.96064 0.53936 1.00000
  O20 O 0.96064 0.53936 0.96064 1.00000
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