K8TlO6

Alexandria ALEX

Alex-ID: agm006039741 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

K8TlO6

Alex-ID

agm006039741

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

691.39

Å³

Cell a

8.1156

Cell b

7.7115

Cell c

11.0473

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K8TlO6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.1345

eV/atom

Formation energy

-1.2367

eV/atom

Corrected total energy

-118.9672

Raw total energy

-110.5397

Electronic Structure

Indirect band gap

0.0077

Direct band gap

0.0241

DOS at Fermi level

32.6071

Total magnetisation

2.3992

μB

Additional Information

Prototype ID

AB6C8_257_spg31

Decomposition

K5TlO4 K2O K5O6

Computed at

2023-09-07 16:45:56.918148

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: agm006039741).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006039741
data_agm006039741
_cell_length_a     8.11564
_cell_length_b     7.71154
_cell_length_c     11.04731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       691.38534
_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 0.30456 0.00000 0.95759 1.00000
  K2 K 0.69544 0.50000 0.45759 1.00000
  K3 K 0.92003 0.79275 0.15984 1.00000
  K4 K 0.07997 0.70725 0.65984 1.00000
  K5 K 0.07997 0.29275 0.65984 1.00000
  K6 K 0.92003 0.20725 0.15984 1.00000
  K7 K 0.46772 0.71592 0.68851 1.00000
  K8 K 0.53228 0.78408 0.18851 1.00000
  K9 K 0.53228 0.21592 0.18851 1.00000
  K10 K 0.46772 0.28408 0.68851 1.00000
  K11 K 0.81698 0.79469 0.84358 1.00000
  K12 K 0.18302 0.70531 0.34358 1.00000
  K13 K 0.18302 0.29469 0.34358 1.00000
  K14 K 0.81698 0.20531 0.84358 1.00000
  K15 K 0.33411 0.00000 0.50176 1.00000
  K16 K 0.66589 0.50000 0.00176 1.00000
  Tl1 Tl 0.79397 0.00000 0.48614 1.00000
  Tl2 Tl 0.20603 0.50000 0.98614 1.00000
  O1 O 0.71531 0.00000 0.02364 1.00000
  O2 O 0.28469 0.50000 0.52364 1.00000
  O3 O 0.25525 0.00000 0.72130 1.00000
  O4 O 0.74475 0.50000 0.22130 1.00000
  O5 O 0.02982 0.00000 0.38264 1.00000
  O6 O 0.97018 0.50000 0.88264 1.00000
  O7 O 0.57644 0.00000 0.36326 1.00000
  O8 O 0.42356 0.50000 0.86326 1.00000
  O9 O 0.22897 0.72730 0.10800 1.00000
  O10 O 0.77103 0.77270 0.60800 1.00000
  O11 O 0.77103 0.22730 0.60800 1.00000
  O12 O 0.22897 0.27270 0.10800 1.00000

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