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CsK(OsO4)2

Alexandria ALEX

Alex-ID: agm018263142 · Space group: R-3 (#148)

Basic Information

Formula
CsK(OsO4)2
Alex-ID
agm018263142
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
265.62
ų
Cell a
6.0625
Å
Cell b
6.1029
Å
Cell c
9.0059
Å
α angle
70.19
°
β angle
70.47
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK(OsO4)2
Cs
1.00 · 8.3%
K
1.00 · 8.3%
Os
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.7260
eV/atom
Corrected total energy
-84.7959
eV
Raw total energy
-79.1776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
13.2043
Total magnetisation
2.0163
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

CsOsO4 KOsO4

Computed at

2025-01-01 03:03:12

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: agm018263142).

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 agm018263142
data_agm018263142
_cell_length_a     6.06247
_cell_length_b     6.10293
_cell_length_c     9.00585
_cell_angle_alpha  70.18725
_cell_angle_beta   70.46660
_cell_angle_gamma  59.90080
_cell_volume       265.62378
_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
  Cs1 Cs 0.00025 0.99951 0.00003 1.00000
  K1 K 0.50032 0.50008 0.50003 1.00000
  Os1 Os 0.25227 0.25041 0.24543 1.00000
  Os2 Os 0.74767 0.74962 0.75456 1.00000
  O1 O 0.79536 0.48358 0.68952 1.00000
  O2 O 0.67450 0.68097 0.96772 1.00000
  O3 O 0.20491 0.51522 0.31161 1.00000
  O4 O 0.32362 0.32154 0.03225 1.00000
  O5 O 0.51869 0.96501 0.31226 1.00000
  O6 O 0.48206 0.03472 0.68655 1.00000
  O7 O 0.96650 0.20408 0.31140 1.00000
  O8 O 0.03384 0.79525 0.68864 1.00000
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