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KOs3

Alexandria ALEX

Alex-ID: agm005489396 · Space group: Pmmn (#59)

Basic Information

Formula
KOs3
Alex-ID
agm005489396
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
163.09
ų
Cell a
2.7608
Å
Cell b
7.0330
Å
Cell c
8.3997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KOs3
K
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
0.7895
eV/atom
Formation energy
0.7895
eV/atom
Corrected total energy
-63.2668
eV
Raw total energy
-63.2668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1593_spg59

Decomposition

Os K

Computed at

2023-03-19 00:18:09.919761

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: agm005489396).

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 agm005489396
data_agm005489396
_cell_length_a     2.76075
_cell_length_b     7.03300
_cell_length_c     8.39967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.09118
_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 0.53405 1.00000
  K2 K 0.50000 0.50000 0.46595 1.00000
  Os1 Os 0.50000 0.00000 0.15837 1.00000
  Os2 Os 0.00000 0.50000 0.84163 1.00000
  Os3 Os 0.00000 0.68097 0.11620 1.00000
  Os4 Os 0.00000 0.31903 0.11620 1.00000
  Os5 Os 0.50000 0.18097 0.88380 1.00000
  Os6 Os 0.50000 0.81903 0.88380 1.00000
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