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Tb6In2O

Alexandria ALEX

Alex-ID: agm097962969 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb6In2O
Alex-ID
agm097962969
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.59
ų
Cell a
4.8172
Å
Cell b
4.8172
Å
Cell c
9.7644
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6In2O
Tb
6.00 · 66.7%
In
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.9777
eV/atom
Corrected total energy
-47.0909
eV
Raw total energy
-46.3886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
9.4806
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Tb3In Tb3InO

Computed at

2025-04-07 04:56:42

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: agm097962969).

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 agm097962969
data_agm097962969
_cell_length_a     4.81719
_cell_length_b     4.81719
_cell_length_c     9.76437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.58564
_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 0.50000 0.50000 0.74763 1.00000
  Tb2 Tb 0.50000 0.50000 0.25237 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.00000 0.50000 0.50000 1.00000
  Tb6 Tb 0.00000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.74533 1.00000
  In2 In 0.00000 0.00000 0.25467 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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