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K5TlO

Alexandria ALEX

Alex-ID: agm005752628 · Space group: Immm (#71)

Basic Information

Formula
K5TlO
Alex-ID
agm005752628
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
617.07
ų
Cell a
8.4174
Å
Cell b
8.4173
Å
Cell c
10.9900
Å
α angle
70.92
°
β angle
70.92
°
γ angle
58.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5TlO
K
10.00 · 71.4%
Tl
2.00 · 14.3%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.5338
eV/atom
Corrected total energy
-33.1442
eV
Raw total energy
-31.7396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
6.4513
Total magnetisation
2.2449
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

K5Tl3O K9O2 K10Tl7

Computed at

2023-07-14 22:50:41.024255

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: agm005752628).

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 agm005752628
data_agm005752628
_cell_length_a     8.41735
_cell_length_b     8.41735
_cell_length_c     10.98997
_cell_angle_alpha  70.91936
_cell_angle_beta   70.91936
_cell_angle_gamma  58.74894
_cell_volume       617.06503
_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 0.36121 0.89791 0.93544 1.00000
  K2 K 0.36087 0.89932 0.43468 1.00000
  K3 K 0.89791 0.36121 0.43544 1.00000
  K4 K 0.00068 0.99932 0.75000 1.00000
  K5 K 0.10068 0.63913 0.06532 1.00000
  K6 K 0.89932 0.36087 0.93468 1.00000
  K7 K 0.99932 0.00068 0.25000 1.00000
  K8 K 0.10209 0.63879 0.56456 1.00000
  K9 K 0.63913 0.10068 0.56532 1.00000
  K10 K 0.63879 0.10209 0.06456 1.00000
  Tl1 Tl 0.49986 0.50014 0.75000 1.00000
  Tl2 Tl 0.50014 0.49986 0.25000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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