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KPr(OsO4)2

Alexandria ALEX

Alex-ID: agm004880488 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
KPr(OsO4)2
Alex-ID
agm004880488
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
249.96
ų
Cell a
6.0951
Å
Cell b
6.0951
Å
Cell c
7.7691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-1.9744
eV/atom
Corrected total energy
-91.7039
eV
Raw total energy
-86.0856
eV

Electronic Structure

Indirect band gap
0.2301
eV
Direct band gap
0.4205
eV
DOS at Fermi level
1.9443
Total magnetisation
4.0291
μB

Additional Information

Prototype ID

ABC2D8_520_spg164

Decomposition

KOsO4 Pr2OsO6 K(OsO3)2

Computed at

2023-01-03 15:39:29.975039

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: agm004880488).

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 agm004880488
data_agm004880488
_cell_length_a     6.09509
_cell_length_b     6.09509
_cell_length_c     7.76915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.95678
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.21986 1.00000
  Os2 Os 0.33333 0.66667 0.78014 1.00000
  O1 O 0.33333 0.66667 0.00741 1.00000
  O2 O 0.34412 0.16938 0.30358 1.00000
  O3 O 0.83062 0.17474 0.30358 1.00000
  O4 O 0.66667 0.33333 0.99259 1.00000
  O5 O 0.16938 0.82526 0.69642 1.00000
  O6 O 0.65588 0.83062 0.69642 1.00000
  O7 O 0.17474 0.34412 0.69642 1.00000
  O8 O 0.82526 0.65588 0.30358 1.00000
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