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U6O11

Alexandria ALEX

Alex-ID: agm005287970 · Space group: Cm (#8)

Basic Information

Formula
U6O11
Alex-ID
agm005287970
Elements
2
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
241.26
ų
Cell a
6.6593
Å
Cell b
6.6593
Å
Cell c
6.6625
Å
α angle
80.39
°
β angle
80.39
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6O11
U
6.00 · 35.3%
O
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-3.6080
eV/atom
Corrected total energy
-183.6047
eV
Raw total energy
-175.8795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
30.7489
Total magnetisation
14.0187
μB

Additional Information

Prototype ID

A6B11_12_spg8

Decomposition

UO2 U

Computed at

2023-05-07 11:56:14.812641

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: agm005287970).

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 agm005287970
data_agm005287970
_cell_length_a     6.65928
_cell_length_b     6.65928
_cell_length_c     6.66248
_cell_angle_alpha  80.39190
_cell_angle_beta   80.39190
_cell_angle_gamma  119.97802
_cell_volume       241.25719
_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 0.83363 0.16565 0.50231 1.00000
  U2 U 0.16565 0.83363 0.50231 1.00000
  U3 U 0.68273 0.33039 0.00369 1.00000
  U4 U 0.98441 0.98441 0.00404 1.00000
  U5 U 0.50385 0.50385 0.48520 1.00000
  U6 U 0.33039 0.68273 0.00369 1.00000
  O1 O 0.54718 0.20161 0.37526 1.00000
  O2 O 0.97896 0.29636 0.11184 1.00000
  O3 O 0.29636 0.97896 0.11184 1.00000
  O4 O 0.20161 0.54718 0.37526 1.00000
  O5 O 0.13785 0.13785 0.63351 1.00000
  O6 O 0.70962 0.04102 0.87407 1.00000
  O7 O 0.77056 0.45331 0.63774 1.00000
  O8 O 0.61268 0.61268 0.11718 1.00000
  O9 O 0.45331 0.77056 0.63774 1.00000
  O10 O 0.04102 0.70962 0.87407 1.00000
  O11 O 0.87518 0.87518 0.37527 1.00000
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