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La2TaGaO6

Alexandria ALEX

Alex-ID: agm002231920 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La2TaGaO6
Alex-ID
agm002231920
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
128.03
ų
Cell a
5.4699
Å
Cell b
5.8654
Å
Cell c
5.4725
Å
α angle
122.43
°
β angle
115.19
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TaGaO6
La
2.00 · 20.0%
O
6.00 · 60.0%
Ga
1.00 · 10.0%
Ta
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3465
eV/atom
Formation energy
-3.0712
eV/atom
Corrected total energy
-85.1985
eV
Raw total energy
-80.9847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0868
eV
DOS at Fermi level
1.5924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

LaTaO4 La3TaO7 Ga GaO

Computed at

2018-11-24 20:17:06

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: agm002231920).

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 agm002231920
data_agm002231920
_cell_length_a     5.46987
_cell_length_b     5.86543
_cell_length_c     5.47245
_cell_angle_alpha  122.43345
_cell_angle_beta   115.18746
_cell_angle_gamma  89.93181
_cell_volume       128.03430
_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
  La1 La 0.25716 0.74288 0.48588 1.00000
  La2 La 0.74281 0.25714 0.51413 1.00000
  O1 O 0.67285 0.76724 0.93324 1.00000
  O2 O 0.16593 0.67242 0.90399 1.00000
  O3 O 0.83406 0.32759 0.09605 1.00000
  O4 O 0.32713 0.23273 0.06671 1.00000
  O5 O 0.23225 0.16519 0.49306 1.00000
  O6 O 0.76774 0.83485 0.50696 1.00000
  Ga1 Ga 0.99999 0.00000 0.00001 1.00000
  Ta1 Ta 0.49996 0.49999 0.99997 1.00000
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