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K2TaAsO6

Alexandria ALEX

Alex-ID: agm004923391 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
K2TaAsO6
Alex-ID
agm004923391
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
118.21
ų
Cell a
5.5088
Å
Cell b
5.5088
Å
Cell c
5.5087
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TaAsO6
K
2.00 · 20.0%
Ta
1.00 · 10.0%
As
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-2.3604
eV/atom
Corrected total energy
-72.0598
eV
Raw total energy
-67.8461
eV

Electronic Structure

Indirect band gap
1.6140
eV
Direct band gap
1.6616
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

K5As3O10 KTa4AsO13 K3Ta7O19

Computed at

2022-07-30 09:24:16.205969

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: agm004923391).

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 agm004923391
data_agm004923391
_cell_length_a     5.50884
_cell_length_b     5.50883
_cell_length_c     5.50870
_cell_angle_alpha  59.99857
_cell_angle_beta   59.99851
_cell_angle_gamma  89.99859
_cell_volume       118.20585
_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 0.75001 0.24999 0.50001 1.00000
  K2 K 0.25000 0.75001 0.49999 1.00000
  Ta1 Ta 1.00000 1.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  O1 O 0.25809 0.25809 0.48381 1.00000
  O2 O 0.74193 0.74185 0.00002 1.00000
  O3 O 0.25813 0.74194 0.00000 1.00000
  O4 O 0.74187 0.25805 0.00000 1.00000
  O5 O 0.25807 0.25815 0.99998 1.00000
  O6 O 0.74191 0.74191 0.51619 1.00000
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