Navigation

HEAS Data Platform · Materials Science Database

ThZr2U2O10

Alexandria ALEX

Alex-ID: agm005221995 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
ThZr2U2O10
Alex-ID
agm005221995
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
192.93
ų
Cell a
15.5606
Å
Cell b
15.5606
Å
Cell c
15.5606
Å
α angle
14.04
°
β angle
14.04
°
γ angle
14.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZr2U2O10
Th
1.00 · 6.7%
Zr
2.00 · 13.3%
U
2.00 · 13.3%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-3.8206
eV/atom
Corrected total energy
-153.9867
eV
Raw total energy
-146.9638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
13.4019
Total magnetisation
-0.0400
μB

Additional Information

Prototype ID

AB2C2D10_131_spg160

Decomposition

ZrO2 ThO2 UO2

Computed at

2024-10-14 16:50:50

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: agm005221995).

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 agm005221995
data_agm005221995
_cell_length_a     15.56060
_cell_length_b     15.56060
_cell_length_c     15.56060
_cell_angle_alpha  14.03761
_cell_angle_beta   14.03761
_cell_angle_gamma  14.03761
_cell_volume       192.93476
_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 0.99664 0.99664 0.99664 1.00000
  Zr1 Zr 0.59602 0.59602 0.59602 1.00000
  Zr2 Zr 0.20210 0.20210 0.20210 1.00000
  U1 U 0.80369 0.80369 0.80369 1.00000
  U2 U 0.40151 0.40151 0.40151 1.00000
  O1 O 0.05111 0.05111 0.05111 1.00000
  O2 O 0.85437 0.85437 0.85437 1.00000
  O3 O 0.45356 0.45356 0.45356 1.00000
  O4 O 0.64430 0.64430 0.64430 1.00000
  O5 O 0.24828 0.24828 0.24828 1.00000
  O6 O 0.34880 0.34880 0.34880 1.00000
  O7 O 0.15419 0.15419 0.15419 1.00000
  O8 O 0.75181 0.75181 0.75181 1.00000
  O9 O 0.94375 0.94375 0.94375 1.00000
  O10 O 0.54986 0.54986 0.54986 1.00000
Get direct link