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KTl8O4

Alexandria ALEX

Alex-ID: agm097647828 · Space group: P1 (#1)

Basic Information

Formula
KTl8O4
Alex-ID
agm097647828
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
356.22
ų
Cell a
3.4620
Å
Cell b
11.4177
Å
Cell c
10.7900
Å
α angle
122.30
°
β angle
82.40
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl8O4
K
1.00 · 7.7%
Tl
8.00 · 61.5%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.7761
eV/atom
Corrected total energy
-49.9543
eV
Raw total energy
-47.1451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1735_spg6

Decomposition

Tl2O KTlO Tl

Computed at

2025-06-17 20:32:05

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: agm097647828).

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 agm097647828
data_agm097647828
_cell_length_a     3.46197
_cell_length_b     11.41771
_cell_length_c     10.79002
_cell_angle_alpha  122.29743
_cell_angle_beta   82.39615
_cell_angle_gamma  90.23434
_cell_volume       356.21814
_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 0.41496 0.99672 0.07627 1.00000
  Tl1 Tl 0.27090 0.02390 0.41814 1.00000
  Tl2 Tl 0.49991 0.34933 0.01163 1.00000
  Tl3 Tl 0.57782 0.70408 0.41183 1.00000
  Tl4 Tl 0.02581 0.67929 0.74481 1.00000
  Tl5 Tl 0.60912 0.39660 0.38533 1.00000
  Tl6 Tl 0.63226 0.35531 0.69792 1.00000
  Tl7 Tl 0.92580 0.69618 0.08871 1.00000
  Tl8 Tl 0.55965 0.99214 0.74812 1.00000
  O1 O 0.01446 0.91558 0.84446 1.00000
  O2 O 0.84581 0.94397 0.23631 1.00000
  O3 O 0.06330 0.36568 0.86293 1.00000
  O4 O 0.06018 0.58122 0.47353 1.00000
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