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ThNb4O12

Alexandria ALEX

Alex-ID: agm005263344 · Space group: I4/mmm (#139)

Basic Information

Formula
ThNb4O12
Alex-ID
agm005263344
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
250.81
ų
Cell a
8.9010
Å
Cell b
8.9010
Å
Cell c
8.9010
Å
α angle
143.26
°
β angle
143.26
°
γ angle
52.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNb4O12
Th
1.00 · 5.9%
Nb
4.00 · 23.5%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-3.2058
eV/atom
Corrected total energy
-161.6980
eV
Raw total energy
-153.2706
eV

Electronic Structure

Indirect band gap
1.3083
eV
Direct band gap
1.6588
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_72_spg139

Decomposition

Nb2O5 ThO2

Computed at

2023-05-07 11:42:22.751696

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: agm005263344).

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 agm005263344
data_agm005263344
_cell_length_a     8.90097
_cell_length_b     8.90097
_cell_length_c     8.90097
_cell_angle_alpha  143.25932
_cell_angle_beta   143.25932
_cell_angle_gamma  52.93632
_cell_volume       250.80670
_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 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.12788 0.62788 0.50000 1.00000
  Nb2 Nb 0.87212 0.37212 0.50000 1.00000
  Nb3 Nb 0.62788 0.12788 0.50000 1.00000
  Nb4 Nb 0.37212 0.87212 0.50000 1.00000
  O1 O 0.75000 0.25000 0.50000 1.00000
  O2 O 0.62301 0.15242 0.00000 1.00000
  O3 O 0.25000 0.75000 0.50000 1.00000
  O4 O 0.62301 0.62301 0.47060 1.00000
  O5 O 0.15242 0.15242 0.52940 1.00000
  O6 O 0.15242 0.62301 0.00000 1.00000
  O7 O 0.00000 0.50000 0.50000 1.00000
  O8 O 0.37699 0.84758 0.00000 1.00000
  O9 O 0.50000 0.00000 0.50000 1.00000
  O10 O 0.84758 0.84758 0.47060 1.00000
  O11 O 0.37699 0.37699 0.52940 1.00000
  O12 O 0.84758 0.37699 0.00000 1.00000
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