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HEAS Data Platform · Materials Science Database

KY6OsI12

Alexandria ALEX

Alex-ID: agm022252572 · Space group: R-3 (#148)

Basic Information

Formula
KY6OsI12
Alex-ID
agm022252572
Elements
4
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
826.06
ų
Cell a
9.8395
Å
Cell b
9.8395
Å
Cell c
9.8395
Å
α angle
105.37
°
β angle
105.37
°
γ angle
105.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KY6OsI12
K
1.00 · 5.0%
Y
6.00 · 30.0%
Os
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.2496
eV/atom
Corrected total energy
-94.7046
eV
Raw total energy
-94.7046
eV

Electronic Structure

Indirect band gap
0.3708
eV
Direct band gap
0.3992
eV
DOS at Fermi level
1.1939
Total magnetisation
3.0662
μB

Additional Information

Prototype ID

ABC6D12_1_spg148

Decomposition

K3YI6 Y20Os5I24 YOs2 YI3

Computed at

2024-09-13 23:26:39.346773

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: agm022252572).

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 agm022252572
data_agm022252572
_cell_length_a     9.83949
_cell_length_b     9.83949
_cell_length_c     9.83949
_cell_angle_alpha  105.37155
_cell_angle_beta   105.37155
_cell_angle_gamma  105.37155
_cell_volume       826.06084
_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
  Y1 Y 0.51853 0.79519 0.59221 1.00000
  Y2 Y 0.40779 0.48147 0.20481 1.00000
  Y3 Y 0.79519 0.59221 0.51853 1.00000
  Y4 Y 0.59221 0.51853 0.79519 1.00000
  Y5 Y 0.48147 0.20481 0.40779 1.00000
  Y6 Y 0.20481 0.40779 0.48147 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  I1 I 0.85012 0.93124 0.61462 1.00000
  I2 I 0.06876 0.38538 0.14988 1.00000
  I3 I 0.27759 0.42177 0.82261 1.00000
  I4 I 0.38538 0.14988 0.06876 1.00000
  I5 I 0.93124 0.61462 0.85012 1.00000
  I6 I 0.82261 0.27759 0.42177 1.00000
  I7 I 0.14988 0.06876 0.38538 1.00000
  I8 I 0.72241 0.57823 0.17739 1.00000
  I9 I 0.61462 0.85012 0.93124 1.00000
  I10 I 0.57823 0.17739 0.72241 1.00000
  I11 I 0.17739 0.72241 0.57823 1.00000
  I12 I 0.42177 0.82261 0.27759 1.00000
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