ThU9O20

Alexandria ALEX

Alex-ID: agm023937153 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

ThU9O20

Alex-ID

agm023937153

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

403.12

Å³

Cell a

6.6651

Cell b

7.6993

Cell c

8.6056

α angle

102.93

β angle

97.41

γ angle

106.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ThU9O20

1.00 · 3.3%

9.00 · 30.0%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0142

eV/atom

Formation energy

-3.8005

eV/atom

Corrected total energy

-322.1958

Raw total energy

-308.1500

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0019

DOS at Fermi level

50.7962

Total magnetisation

18.0028

μB

Additional Information

Prototype ID

AB9C20_1_spg2

Decomposition

UO2 ThO2

Computed at

2025-02-02 16:54:42

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: agm023937153).

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 agm023937153
data_agm023937153
_cell_length_a     6.66506
_cell_length_b     7.69935
_cell_length_c     8.60560
_cell_angle_alpha  102.93219
_cell_angle_beta   97.40811
_cell_angle_gamma  106.78000
_cell_volume       403.12111
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  U1 U 0.79889 0.59827 0.59787 1.00000
  U2 U 0.60045 0.20159 0.20121 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  U4 U 0.79881 0.10007 0.59757 1.00000
  U5 U 0.20111 0.40173 0.40213 1.00000
  U6 U 0.59820 0.69866 0.20063 1.00000
  U7 U 0.40180 0.30134 0.79937 1.00000
  U8 U 0.20119 0.89993 0.40243 1.00000
  U9 U 0.39955 0.79841 0.79879 1.00000
  O1 O 0.84964 0.32543 0.45102 1.00000
  O2 O 0.64488 0.92365 0.05155 1.00000
  O3 O 0.44845 0.52396 0.64944 1.00000
  O4 O 0.95014 0.77089 0.15248 1.00000
  O5 O 0.85054 0.82493 0.45015 1.00000
  O6 O 0.74753 0.37448 0.74927 1.00000
  O7 O 0.25494 0.12758 0.25434 1.00000
  O8 O 0.64918 0.42525 0.04985 1.00000
  O9 O 0.94916 0.28012 0.15299 1.00000
  O10 O 0.44894 0.02484 0.64878 1.00000
  O11 O 0.55106 0.97516 0.35122 1.00000
  O12 O 0.05084 0.71988 0.84701 1.00000
  O13 O 0.74506 0.87242 0.74566 1.00000
  O14 O 0.25247 0.62552 0.25073 1.00000
  O15 O 0.35082 0.57475 0.95015 1.00000
  O16 O 0.04986 0.22911 0.84752 1.00000
  O17 O 0.55155 0.47604 0.35056 1.00000
  O18 O 0.14946 0.17507 0.54985 1.00000
  O19 O 0.35512 0.07635 0.94845 1.00000
  O20 O 0.15036 0.67457 0.54898 1.00000

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