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HEAS Data Platform · Materials Science Database

K2TlOF

Alexandria ALEX

Alex-ID: agm005010751 · Space group: Imm2 (#44)

Basic Information

Formula
K2TlOF
Alex-ID
agm005010751
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
129.79
ų
Cell a
3.8815
Å
Cell b
4.9152
Å
Cell c
7.4890
Å
α angle
109.16
°
β angle
105.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlOF
K
2.00 · 40.0%
Tl
1.00 · 20.0%
O
1.00 · 20.0%
F
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2584
eV/atom
Formation energy
-1.6450
eV/atom
Corrected total energy
-19.1745
eV
Raw total energy
-18.4722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0944
eV
DOS at Fermi level
1.2673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1820_spg44

Decomposition

KTlO KF

Computed at

2022-07-04 22:50:12.996784

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: agm005010751).

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 agm005010751
data_agm005010751
_cell_length_a     3.88145
_cell_length_b     4.91519
_cell_length_c     7.48904
_cell_angle_alpha  109.15705
_cell_angle_beta   105.01916
_cell_angle_gamma  90.00000
_cell_volume       129.78623
_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 0.26530 0.26530 0.53061 1.00000
  K2 K 0.99502 0.99502 0.99004 1.00000
  Tl1 Tl 0.63670 0.63670 0.27340 1.00000
  O1 O 0.63293 0.13293 0.26587 1.00000
  F1 F 0.45311 0.45311 0.90623 1.00000
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