Navigation

HEAS Data Platform · Materials Science Database

KAcOsO6

Alexandria ALEX

Alex-ID: agm005069862 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
KAcOsO6
Alex-ID
agm005069862
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
171.82
ų
Cell a
5.9514
Å
Cell b
5.9514
Å
Cell c
5.6015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAcOsO6
K
1.00 · 11.1%
Ac
1.00 · 11.1%
Os
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-2.2250
eV/atom
Corrected total energy
-66.2148
eV
Raw total energy
-62.0010
eV

Electronic Structure

Indirect band gap
1.3536
eV
Direct band gap
1.3536
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

K2OsO5 K(OsO4)2 AcO2 Ac2OsO6

Computed at

2022-12-17 17:22:31.909227

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: agm005069862).

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 agm005069862
data_agm005069862
_cell_length_a     5.95141
_cell_length_b     5.95135
_cell_length_c     5.60150
_cell_angle_alpha  89.99970
_cell_angle_beta   89.99868
_cell_angle_gamma  59.99866
_cell_volume       171.81635
_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 0.99996 0.00001 0.99999 1.00000
  Ac1 Ac 0.66664 0.66667 0.49998 1.00000
  Os1 Os 0.33331 0.33333 0.50000 1.00000
  O1 O 0.06965 0.34118 0.30863 1.00000
  O2 O 0.34116 0.06969 0.69134 1.00000
  O3 O 0.58911 0.34120 0.69135 1.00000
  O4 O 0.06963 0.58917 0.69134 1.00000
  O5 O 0.34116 0.58914 0.30863 1.00000
  O6 O 0.58914 0.06966 0.30864 1.00000
Get direct link