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Tb2TaGaO6

Alexandria ALEX

Alex-ID: agm002231925 · Space group: C2/m (#12)

Basic Information

Formula
Tb2TaGaO6
Alex-ID
agm002231925
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.44
ų
Cell a
5.5044
Å
Cell b
5.8890
Å
Cell c
5.2118
Å
α angle
120.95
°
β angle
113.35
°
γ angle
95.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TaGaO6
Tb
2.00 · 20.0%
O
6.00 · 60.0%
Ga
1.00 · 10.0%
Ta
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4075
eV/atom
Formation energy
-3.0337
eV/atom
Corrected total energy
-84.2324
eV
Raw total energy
-80.0187
eV

Electronic Structure

Indirect band gap
0.1632
eV
Direct band gap
0.2552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Tb3TaO7 Tb3Ga5O12 TbTaO4 Ga

Computed at

2018-11-24 16:34:53

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: agm002231925).

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 agm002231925
data_agm002231925
_cell_length_a     5.50441
_cell_length_b     5.88900
_cell_length_c     5.21183
_cell_angle_alpha  120.95077
_cell_angle_beta   113.35184
_cell_angle_gamma  95.13700
_cell_volume       123.43978
_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 0.26788 0.73303 0.52359 1.00000
  Tb2 Tb 0.73245 0.26734 0.47677 1.00000
  O1 O 0.68185 0.83410 0.01914 1.00000
  O2 O 0.23513 0.76484 0.10407 1.00000
  O3 O 0.76426 0.23457 0.89534 1.00000
  O4 O 0.31817 0.16605 0.98112 1.00000
  O5 O 0.16585 0.31851 0.50303 1.00000
  O6 O 0.83426 0.68154 0.49690 1.00000
  Ga1 Ga 1.00000 0.00001 0.00001 1.00000
  Ta1 Ta 0.50003 0.50005 0.00004 1.00000
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