U(GeO3)3

Alexandria ALEX

Alex-ID: agm006012902 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula

U(GeO3)3

Alex-ID

agm006012902

Elements

Sites

Space group

C222_1 (#20)

Crystal system

orthorhombic

Volume

373.23

Å³

Cell a

7.1402

Cell b

7.1402

Cell c

7.3713

α angle

90.00

β angle

90.00

γ angle

96.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

U(GeO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1112

eV/atom

Formation energy

-2.4486

eV/atom

Corrected total energy

-203.1908

Raw total energy

-190.5496

Electronic Structure

Indirect band gap

1.7186

Direct band gap

1.7216

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB3C9_388_spg20

Decomposition

UO3 GeO2

Computed at

2023-08-11 12:17:24.441710

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: agm006012902).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006012902
data_agm006012902
_cell_length_a     7.14017
_cell_length_b     7.14017
_cell_length_c     7.37131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.71281
_cell_volume       373.22865
_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 0.67473 0.67473 0.00000 1.00000
  U2 U 0.32527 0.32527 0.50000 1.00000
  Ge1 Ge 0.18807 0.79460 0.03290 1.00000
  Ge2 Ge 0.81193 0.20540 0.53290 1.00000
  Ge3 Ge 0.79460 0.18807 0.96710 1.00000
  Ge4 Ge 0.20540 0.81193 0.46710 1.00000
  Ge5 Ge 0.23652 0.23652 0.00000 1.00000
  Ge6 Ge 0.76348 0.76348 0.50000 1.00000
  O1 O 0.26276 0.00600 0.91978 1.00000
  O2 O 0.73724 0.99400 0.41978 1.00000
  O3 O 0.00600 0.26276 0.08022 1.00000
  O4 O 0.99400 0.73724 0.58022 1.00000
  O5 O 0.28807 0.34911 0.78348 1.00000
  O6 O 0.71193 0.65089 0.28348 1.00000
  O7 O 0.34911 0.28807 0.21652 1.00000
  O8 O 0.65089 0.71193 0.71652 1.00000
  O9 O 0.34561 0.62484 0.47663 1.00000
  O10 O 0.65439 0.37516 0.97663 1.00000
  O11 O 0.62484 0.34561 0.52337 1.00000
  O12 O 0.37516 0.65439 0.02337 1.00000
  O13 O 0.31429 0.03717 0.53879 1.00000
  O14 O 0.68571 0.96283 0.03879 1.00000
  O15 O 0.03717 0.31429 0.46121 1.00000
  O16 O 0.96283 0.68571 0.96121 1.00000
  O17 O 0.13240 0.86760 0.25000 1.00000
  O18 O 0.86760 0.13240 0.75000 1.00000

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