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HEAS Data Platform · Materials Science Database

K3TaO4

Alexandria ALEX

Alex-ID: agm002298093 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
K3TaO4
Alex-ID
agm002298093
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
173.87
ų
Cell a
6.5712
Å
Cell b
6.2071
Å
Cell c
6.2069
Å
α angle
65.03
°
β angle
56.60
°
γ angle
56.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TaO4
K
3.00 · 37.5%
O
4.00 · 50.0%
Ta
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-2.5923
eV/atom
Corrected total energy
-55.7303
eV
Raw total energy
-52.9212
eV

Electronic Structure

Indirect band gap
3.3879
eV
Direct band gap
3.4963
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1482
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

K3TaO4

Computed at

2023-03-29 15:03:44.805787

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: agm002298093).

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 agm002298093
data_agm002298093
_cell_length_a     6.57117
_cell_length_b     6.20715
_cell_length_c     6.20693
_cell_angle_alpha  65.03437
_cell_angle_beta   56.60497
_cell_angle_gamma  56.60119
_cell_volume       173.86958
_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
  K1 K 0.75232 0.72701 0.77740 1.00000
  K2 K 0.99998 0.90981 0.09020 1.00000
  K3 K 0.24765 0.22262 0.27301 1.00000
  O1 O 0.20624 0.49948 0.82905 1.00000
  O2 O 0.79377 0.17093 0.50054 1.00000
  O3 O 0.40207 0.56294 0.24072 1.00000
  O4 O 0.59795 0.75925 0.43705 1.00000
  Ta1 Ta 0.50001 0.49696 0.50304 1.00000
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