TbU9O20

Alexandria ALEX

Alex-ID: agm023928530 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

TbU9O20

Alex-ID

agm023928530

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

396.28

Å³

Cell a

6.6280

Cell b

7.6541

Cell c

8.5569

α angle

102.92

β angle

97.41

γ angle

106.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TbU9O20

1.00 · 3.3%

9.00 · 30.0%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0001

eV/atom

Formation energy

-3.7961

eV/atom

Corrected total energy

-319.2731

Raw total energy

-305.2273

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0018

DOS at Fermi level

48.1285

Total magnetisation

17.0026

μB

Additional Information

Prototype ID

AB9C20_1_spg2

Decomposition

TbU7O16 UO2

Computed at

2025-02-25 10:12:23

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: agm023928530).

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 agm023928530
data_agm023928530
_cell_length_a     6.62803
_cell_length_b     7.65410
_cell_length_c     8.55695
_cell_angle_alpha  102.92400
_cell_angle_beta   97.41224
_cell_angle_gamma  106.78044
_cell_volume       396.28158
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  U1 U 0.80042 0.60092 0.60112 1.00000
  U2 U 0.59979 0.19906 0.19881 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  U4 U 0.79995 0.09987 0.60137 1.00000
  U5 U 0.19958 0.39908 0.39888 1.00000
  U6 U 0.60230 0.70109 0.19955 1.00000
  U7 U 0.39770 0.29891 0.80045 1.00000
  U8 U 0.20005 0.90013 0.39863 1.00000
  U9 U 0.40021 0.80094 0.80119 1.00000
  O1 O 0.84970 0.32520 0.45224 1.00000
  O2 O 0.64525 0.92360 0.05171 1.00000
  O3 O 0.44727 0.52322 0.64947 1.00000
  O4 O 0.95038 0.77114 0.15216 1.00000
  O5 O 0.85124 0.82571 0.45067 1.00000
  O6 O 0.74665 0.37433 0.75044 1.00000
  O7 O 0.25526 0.12719 0.25350 1.00000
  O8 O 0.64880 0.42528 0.04967 1.00000
  O9 O 0.94876 0.27996 0.15288 1.00000
  O10 O 0.44812 0.02511 0.64848 1.00000
  O11 O 0.55188 0.97489 0.35152 1.00000
  O12 O 0.05124 0.72004 0.84712 1.00000
  O13 O 0.74474 0.87281 0.74650 1.00000
  O14 O 0.25335 0.62567 0.24956 1.00000
  O15 O 0.35120 0.57472 0.95033 1.00000
  O16 O 0.04962 0.22886 0.84784 1.00000
  O17 O 0.55273 0.47678 0.35053 1.00000
  O18 O 0.14876 0.17429 0.54933 1.00000
  O19 O 0.35475 0.07640 0.94829 1.00000
  O20 O 0.15030 0.67480 0.54776 1.00000

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