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TaGa3O4

Alexandria ALEX

Alex-ID: agm002298063 · Space group: Imm2 (#44)

Basic Information

Formula
TaGa3O4
Alex-ID
agm002298063
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
131.59
ų
Cell a
6.4055
Å
Cell b
5.6365
Å
Cell c
5.6360
Å
α angle
58.44
°
β angle
55.37
°
γ angle
55.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaGa3O4
O
4.00 · 50.0%
Ga
3.00 · 37.5%
Ta
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2753
eV/atom
Formation energy
-1.9080
eV/atom
Corrected total energy
-56.0377
eV
Raw total energy
-53.2286
eV

Electronic Structure

Indirect band gap
1.6025
eV
Direct band gap
2.0390
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_212_spg44

Decomposition

GaO Ga Ta2O5

Computed at

2018-09-27 16:00:30

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: agm002298063).

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 agm002298063
data_agm002298063
_cell_length_a     6.40555
_cell_length_b     5.63648
_cell_length_c     5.63596
_cell_angle_alpha  58.43700
_cell_angle_beta   55.36839
_cell_angle_gamma  55.37208
_cell_volume       131.59326
_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
  O1 O 0.30645 0.52250 0.86463 1.00000
  O2 O 0.69345 0.13535 0.47772 1.00000
  O3 O 0.19928 0.61793 0.38212 1.00000
  O4 O 0.80070 0.61790 0.38208 1.00000
  Ga1 Ga 0.78408 0.69435 0.73764 1.00000
  Ga2 Ga 0.00010 0.96126 0.03857 1.00000
  Ga3 Ga 0.21591 0.26237 0.30563 1.00000
  Ta1 Ta 0.50002 0.53734 0.46261 1.00000
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