Navigation

HEAS Data Platform · Materials Science Database

Th6In2O

Alexandria ALEX

Alex-ID: agm097511074 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Th6In2O
Alex-ID
agm097511074
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
247.31
ų
Cell a
4.9882
Å
Cell b
4.9882
Å
Cell c
9.9395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6In2O
Th
6.00 · 66.7%
In
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.7467
eV/atom
Corrected total energy
-61.7525
eV
Raw total energy
-61.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6230_spg6

Decomposition

ThIn Th3In ThO2

Computed at

2025-04-07 04:58:04

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: agm097511074).

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 agm097511074
data_agm097511074
_cell_length_a     4.98818
_cell_length_b     4.98818
_cell_length_c     9.93948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.31358
_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 0.75717 1.00000
  Th2 Th 0.00000 0.00000 0.24283 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Th4 Th 0.00000 0.50000 0.00000 1.00000
  Th5 Th 0.50000 0.00000 0.50000 1.00000
  Th6 Th 0.50000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.74888 1.00000
  In2 In 0.50000 0.50000 0.25112 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
Get direct link