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KTh6OsI12

Alexandria ALEX

Alex-ID: agm022258989 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KTh6OsI12
Alex-ID
agm022258989
Elements
4
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
869.40
ų
Cell a
10.0256
Å
Cell b
10.0247
Å
Cell c
10.0255
Å
α angle
105.57
°
β angle
105.58
°
γ angle
105.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTh6OsI12
K
1.00 · 5.0%
Th
6.00 · 30.0%
Os
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-1.0351
eV/atom
Corrected total energy
-96.1704
eV
Raw total energy
-96.1704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3887
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC6D12_1_spg148

Decomposition

ThI2 KThI4 Th2OsI2

Computed at

2024-12-11 01:21:36

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: agm022258989).

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 agm022258989
data_agm022258989
_cell_length_a     10.02558
_cell_length_b     10.02472
_cell_length_c     10.02545
_cell_angle_alpha  105.57458
_cell_angle_beta   105.58399
_cell_angle_gamma  105.61024
_cell_volume       869.40220
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.51699 0.79359 0.59315 1.00000
  Th2 Th 0.40690 0.48313 0.20646 1.00000
  Th3 Th 0.79355 0.59319 0.51687 1.00000
  Th4 Th 0.59310 0.51687 0.79354 1.00000
  Th5 Th 0.48301 0.20641 0.40685 1.00000
  Th6 Th 0.20645 0.40681 0.48313 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  I1 I 0.85697 0.94348 0.62112 1.00000
  I2 I 0.05663 0.37868 0.14316 1.00000
  I3 I 0.27331 0.42466 0.82943 1.00000
  I4 I 0.37869 0.14310 0.05666 1.00000
  I5 I 0.94337 0.62132 0.85684 1.00000
  I6 I 0.82949 0.27350 0.42491 1.00000
  I7 I 0.14303 0.05652 0.37888 1.00000
  I8 I 0.72669 0.57534 0.17057 1.00000
  I9 I 0.62131 0.85690 0.94334 1.00000
  I10 I 0.57505 0.17044 0.72652 1.00000
  I11 I 0.17051 0.72650 0.57509 1.00000
  I12 I 0.42495 0.82956 0.27348 1.00000
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