Navigation

HEAS Data Platform · Materials Science Database

K6Ta11O30

Alexandria ALEX

Alex-ID: agm003250892 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
K6Ta11O30
Alex-ID
agm003250892
Elements
3
Sites
47
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
657.31
ų
Cell a
12.8801
Å
Cell b
12.8801
Å
Cell c
3.9624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Ta11O30
K
6.00 · 12.8%
Ta
11.00 · 23.4%
O
30.00 · 63.8%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-3.1185
eV/atom
Corrected total energy
-432.3092
eV
Raw total energy
-411.2405
eV

Electronic Structure

Indirect band gap
0.1380
eV
Direct band gap
0.1380
eV
DOS at Fermi level
3.0009
Total magnetisation
0.9738
μB

Additional Information

Prototype ID

A6B11C30_0_spg38

Decomposition

K3Ta7O19 KTaO3 Ta

Computed at

2021-12-25 10:42:09.158290

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: agm003250892).

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 agm003250892
data_agm003250892
_cell_length_a     12.88010
_cell_length_b     12.88010
_cell_length_c     3.96240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.63823
_cell_volume       657.30865
_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 0.83976 0.16024 0.00000 1.00000
  K2 K 0.16842 0.83158 0.00000 1.00000
  K3 K 0.30084 0.33787 0.00000 1.00000
  K4 K 0.66213 0.69916 0.00000 1.00000
  K5 K 0.49877 0.99098 0.00000 1.00000
  K6 K 0.00902 0.50123 0.00000 1.00000
  Ta1 Ta 0.57411 0.19485 0.50000 1.00000
  Ta2 Ta 0.42063 0.79534 0.50000 1.00000
  Ta3 Ta 0.08316 0.28567 0.50000 1.00000
  Ta4 Ta 0.92824 0.71709 0.50000 1.00000
  Ta5 Ta 0.28291 0.07176 0.50000 1.00000
  Ta6 Ta 0.71433 0.91684 0.50000 1.00000
  Ta7 Ta 0.20466 0.57937 0.50000 1.00000
  Ta8 Ta 0.80515 0.42589 0.50000 1.00000
  Ta9 Ta 0.48618 0.51382 0.50000 1.00000
  Ta10 Ta 0.99675 0.00325 0.50000 1.00000
  Ta11 Ta 0.61522 0.38478 0.00000 1.00000
  O1 O 0.71159 0.28841 0.50000 1.00000
  O2 O 0.29047 0.70953 0.50000 1.00000
  O3 O 0.21472 0.21217 0.50000 1.00000
  O4 O 0.78783 0.78528 0.50000 1.00000
  O5 O 0.50475 0.49525 0.00000 1.00000
  O6 O 0.00142 0.99858 0.00000 1.00000
  O7 O 0.51657 0.34872 0.50000 1.00000
  O8 O 0.50565 0.65559 0.50000 1.00000
  O9 O 0.00073 0.15511 0.50000 1.00000
  O10 O 0.00108 0.84397 0.50000 1.00000
  O11 O 0.15603 0.99892 0.50000 1.00000
  O12 O 0.84489 0.99927 0.50000 1.00000
  O13 O 0.34441 0.49435 0.50000 1.00000
  O14 O 0.65128 0.48343 0.50000 1.00000
  O15 O 0.64357 0.06944 0.50000 1.00000
  O16 O 0.35807 0.93098 0.50000 1.00000
  O17 O 0.14363 0.43019 0.50000 1.00000
  O18 O 0.85801 0.56134 0.50000 1.00000
  O19 O 0.43866 0.14199 0.50000 1.00000
  O20 O 0.56981 0.85637 0.50000 1.00000
  O21 O 0.06902 0.64193 0.50000 1.00000
  O22 O 0.93056 0.35643 0.50000 1.00000
  O23 O 0.58041 0.23136 0.00000 1.00000
  O24 O 0.42636 0.79090 0.00000 1.00000
  O25 O 0.07565 0.29457 0.00000 1.00000
  O26 O 0.92110 0.70023 0.00000 1.00000
  O27 O 0.29977 0.07890 0.00000 1.00000
  O28 O 0.70543 0.92435 0.00000 1.00000
  O29 O 0.20910 0.57364 0.00000 1.00000
  O30 O 0.76864 0.41959 0.00000 1.00000
Get direct link