KTa3(SO6)2

Alexandria ALEX

Alex-ID: agm011553552 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula

KTa3(SO6)2

Alex-ID

agm011553552

Elements

Sites

Space group

Pbcm (#57)

Crystal system

orthorhombic

Volume

1,029.34

Å³

Cell a

3.9173

Cell b

15.2531

Cell c

17.2274

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KTa3(SO6)2

4.00 · 5.6%

12.00 · 16.7%

8.00 · 11.1%

48.00 · 66.7%

Energy & Stability

Energy above hull

0.0195

eV/atom

Formation energy

-2.7845

eV/atom

Corrected total energy

-618.1399

Raw total energy

-579.1223

Electronic Structure

Indirect band gap

2.3249

Direct band gap

2.4380

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D12_33_spg57

Decomposition

K7Ta(SO4)6 Ta2S2O9 Ta2O5 S8O

Computed at

2025-02-17 16:04:53.450526

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: agm011553552).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011553552
data_agm011553552
_cell_length_a     3.91726
_cell_length_b     15.25309
_cell_length_c     17.22741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1029.34309
_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 0.64915 0.06443 0.50000 1.00000
  K2 K 0.35073 0.93608 0.00000 1.00000
  K3 K 0.64927 0.43608 0.00000 1.00000
  K4 K 0.35085 0.56443 0.50000 1.00000
  Ta1 Ta 0.84085 0.78959 0.50000 1.00000
  Ta2 Ta 0.15915 0.21081 0.00000 1.00000
  Ta3 Ta 0.84085 0.71081 0.00000 1.00000
  Ta4 Ta 0.15915 0.28959 0.50000 1.00000
  Ta5 Ta 0.16862 0.14850 0.31525 1.00000
  Ta6 Ta 0.83149 0.85193 0.81524 1.00000
  Ta7 Ta 0.16851 0.35193 0.18476 1.00000
  Ta8 Ta 0.83138 0.64850 0.68475 1.00000
  Ta9 Ta 0.83149 0.85193 0.18476 1.00000
  Ta10 Ta 0.16862 0.14850 0.68475 1.00000
  Ta11 Ta 0.83138 0.64850 0.31525 1.00000
  Ta12 Ta 0.16851 0.35193 0.81524 1.00000
  S1 S 0.08933 0.92609 0.35526 1.00000
  S2 S 0.91063 0.07434 0.85525 1.00000
  S3 S 0.08937 0.57434 0.14475 1.00000
  S4 S 0.91067 0.42609 0.64474 1.00000
  S5 S 0.91063 0.07434 0.14475 1.00000
  S6 S 0.08933 0.92609 0.64474 1.00000
  S7 S 0.91067 0.42609 0.35526 1.00000
  S8 S 0.08937 0.57434 0.85525 1.00000
  O1 O 0.84583 0.92892 0.28442 1.00000
  O2 O 0.15424 0.07149 0.78442 1.00000
  O3 O 0.84576 0.57149 0.21558 1.00000
  O4 O 0.15417 0.42892 0.71558 1.00000
  O5 O 0.15424 0.07149 0.21558 1.00000
  O6 O 0.84583 0.92892 0.71558 1.00000
  O7 O 0.15417 0.42892 0.28442 1.00000
  O8 O 0.84576 0.57149 0.78442 1.00000
  O9 O 0.14316 0.02483 0.37624 1.00000
  O10 O 0.85668 0.97558 0.87620 1.00000
  O11 O 0.14332 0.47558 0.12380 1.00000
  O12 O 0.85684 0.52483 0.62376 1.00000
  O13 O 0.85668 0.97558 0.12380 1.00000
  O14 O 0.14316 0.02483 0.62376 1.00000
  O15 O 0.85684 0.52483 0.37624 1.00000
  O16 O 0.14332 0.47558 0.87620 1.00000
  O17 O 0.84610 0.89722 0.42170 1.00000
  O18 O 0.15380 0.10315 0.92171 1.00000
  O19 O 0.84620 0.60315 0.07829 1.00000
  O20 O 0.15390 0.39722 0.57830 1.00000
  O21 O 0.15380 0.10315 0.07829 1.00000
  O22 O 0.84610 0.89722 0.57830 1.00000
  O23 O 0.15390 0.39722 0.42170 1.00000
  O24 O 0.84620 0.60315 0.92171 1.00000
  O25 O 0.85583 0.70410 0.41746 1.00000
  O26 O 0.14423 0.29628 0.91745 1.00000
  O27 O 0.85577 0.79628 0.08255 1.00000
  O28 O 0.14417 0.20410 0.58254 1.00000
  O29 O 0.14423 0.29628 0.08255 1.00000
  O30 O 0.85583 0.70410 0.58254 1.00000
  O31 O 0.14417 0.20410 0.41746 1.00000
  O32 O 0.85577 0.79628 0.91745 1.00000
  O33 O 0.35327 0.80018 0.50000 1.00000
  O34 O 0.64672 0.20020 0.00000 1.00000
  O35 O 0.35328 0.70020 0.00000 1.00000
  O36 O 0.64673 0.30018 0.50000 1.00000
  O37 O 0.14559 0.25021 0.25001 1.00000
  O38 O 0.85441 0.75021 0.74999 1.00000
  O39 O 0.85441 0.75021 0.25001 1.00000
  O40 O 0.14559 0.25021 0.74999 1.00000
  O41 O 0.64918 0.13886 0.31749 1.00000
  O42 O 0.35082 0.86150 0.81750 1.00000
  O43 O 0.64918 0.36150 0.18250 1.00000
  O44 O 0.35082 0.63886 0.68251 1.00000
  O45 O 0.35082 0.86150 0.18250 1.00000
  O46 O 0.64918 0.13886 0.68251 1.00000
  O47 O 0.35082 0.63886 0.31749 1.00000
  O48 O 0.64918 0.36150 0.81750 1.00000

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