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Tb6Al2O

Alexandria ALEX

Alex-ID: agm005776959 · Space group: Fm-3m (#225)

Basic Information

Formula
Tb6Al2O
Alex-ID
agm005776959
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
442.69
ų
Cell a
6.7914
Å
Cell b
6.7919
Å
Cell c
9.5973
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Al2O
Tb
12.00 · 66.7%
Al
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.8624
eV/atom
Corrected total energy
-96.0096
eV
Raw total energy
-94.6050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.1555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Tb2Al Tb3AlO Tb

Computed at

2023-07-09 03:02:01.791886

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: agm005776959).

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 agm005776959
data_agm005776959
_cell_length_a     6.79138
_cell_length_b     6.79194
_cell_length_c     9.59733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01275
_cell_angle_gamma  90.00000
_cell_volume       442.69259
_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 0.99995 0.00018 0.25260 1.00000
  Tb2 Tb 0.75230 0.75251 0.50005 1.00000
  Tb3 Tb 0.74748 0.74773 0.99999 1.00000
  Tb4 Tb 0.75252 0.24773 0.50001 1.00000
  Tb5 Tb 0.74770 0.25251 0.99995 1.00000
  Tb6 Tb 0.50005 0.50018 0.24740 1.00000
  Tb7 Tb 0.00005 0.99982 0.74740 1.00000
  Tb8 Tb 0.24770 0.24749 0.49995 1.00000
  Tb9 Tb 0.25252 0.25227 0.00001 1.00000
  Tb10 Tb 0.24748 0.75227 0.49999 1.00000
  Tb11 Tb 0.25230 0.74749 0.00005 1.00000
  Tb12 Tb 0.49995 0.49982 0.75260 1.00000
  Al1 Al 0.99998 0.49977 0.74999 1.00000
  Al2 Al 0.50002 0.99977 0.75001 1.00000
  Al3 Al 0.49998 0.00023 0.24999 1.00000
  Al4 Al 0.00002 0.50023 0.25001 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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