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ThGeO2

Alexandria ALEX

Alex-ID: agm005285343 · Space group: I4_1/amd (#141)

Basic Information

Formula
ThGeO2
Alex-ID
agm005285343
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
298.32
ų
Cell a
7.6174
Å
Cell b
7.6174
Å
Cell c
7.6174
Å
α angle
122.77
°
β angle
122.77
°
γ angle
85.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGeO2
Th
4.00 · 25.0%
Ge
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9749
eV/atom
Formation energy
-2.3008
eV/atom
Corrected total energy
-124.6374
eV
Raw total energy
-119.0191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
14.8373
Total magnetisation
0.9719
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

Ge ThO2

Computed at

2023-05-07 08:53:01.332569

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: agm005285343).

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 agm005285343
data_agm005285343
_cell_length_a     7.61736
_cell_length_b     7.61736
_cell_length_c     7.61736
_cell_angle_alpha  122.77263
_cell_angle_beta   122.77263
_cell_angle_gamma  85.26120
_cell_volume       298.32317
_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 0.37500 0.62500 0.25000 1.00000
  Th2 Th 0.37500 0.12500 0.75000 1.00000
  Th3 Th 0.37500 0.62500 0.75000 1.00000
  Th4 Th 0.87500 0.62500 0.25000 1.00000
  Ge1 Ge 0.87500 0.12500 0.25000 1.00000
  Ge2 Ge 0.87500 0.62500 0.75000 1.00000
  Ge3 Ge 0.87500 0.12500 0.75000 1.00000
  Ge4 Ge 0.37500 0.12500 0.25000 1.00000
  O1 O 0.22165 0.41585 0.80580 1.00000
  O2 O 0.61005 0.41585 0.19420 1.00000
  O3 O 0.16585 0.86005 0.69420 1.00000
  O4 O 0.52835 0.83415 0.69420 1.00000
  O5 O 0.16585 0.47165 0.30580 1.00000
  O6 O 0.13995 0.83415 0.30580 1.00000
  O7 O 0.58415 0.38995 0.80580 1.00000
  O8 O 0.58415 0.77835 0.19420 1.00000
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