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HEAS Data Platform · Materials Science Database

K4ThO3F

Alexandria ALEX

Alex-ID: agm085774090 · Space group: Cm (#8)

Basic Information

Formula
K4ThO3F
Alex-ID
agm085774090
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
264.81
ų
Cell a
6.7207
Å
Cell b
6.7207
Å
Cell c
7.2474
Å
α angle
104.12
°
β angle
75.88
°
γ angle
65.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4ThO3F
K
4.00 · 44.4%
Th
1.00 · 11.1%
O
3.00 · 33.3%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2561
eV/atom
Formation energy
-2.3711
eV/atom
Corrected total energy
-49.4666
eV
Raw total energy
-47.3597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
1.9183
Total magnetisation
0.5767
μB

Additional Information

Prototype ID

ABC3D4_315_spg8

Decomposition

K2ThO3 KF K

Computed at

2025-02-23 09:32:43

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: agm085774090).

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 agm085774090
data_agm085774090
_cell_length_a     6.72073
_cell_length_b     6.72073
_cell_length_c     7.24740
_cell_angle_alpha  104.11526
_cell_angle_beta   75.88474
_cell_angle_gamma  65.14719
_cell_volume       264.81450
_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 0.07729 0.62452 0.56376 1.00000
  K2 K 0.90081 0.44297 0.14326 1.00000
  K3 K 0.37548 0.92271 0.56376 1.00000
  K4 K 0.55703 0.09919 0.14326 1.00000
  Th1 Th 0.76915 0.23085 0.55018 1.00000
  O1 O 0.09010 0.22080 0.40028 1.00000
  O2 O 0.77920 0.90990 0.40028 1.00000
  O3 O 0.54923 0.45077 0.42668 1.00000
  F1 F 0.90414 0.09586 0.81130 1.00000
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