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Sr6NiOs2(ClO6)2

Alexandria ALEX

Alex-ID: agm010792638 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Sr6NiOs2(ClO6)2
Alex-ID
agm010792638
Elements
5
Sites
23
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
401.73
ų
Cell a
5.6748
Å
Cell b
5.6748
Å
Cell c
14.4050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6NiOs2(ClO6)2
Sr
6.00 · 26.1%
Ni
1.00 · 4.3%
Os
2.00 · 8.7%
Cl
2.00 · 8.7%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-2.4186
eV/atom
Corrected total energy
-156.0135
eV
Raw total energy
-145.4220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.4339
Total magnetisation
6.0204
μB

Additional Information

Prototype ID

AB2C2D6E12_2_spg164

Decomposition

Sr2NiOsO6 Sr5Os3ClO15 Sr4Cl6O Sr11(OsO6)4 Ni

Computed at

2024-05-04 16:09:50.156522

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: agm010792638).

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 agm010792638
data_agm010792638
_cell_length_a     5.67476
_cell_length_b     5.67476
_cell_length_c     14.40501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       401.73495
_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
  Sr1 Sr 0.66667 0.33333 0.71579 1.00000
  Sr2 Sr 0.33333 0.66667 0.57105 1.00000
  Sr3 Sr 0.66667 0.33333 0.13315 1.00000
  Sr4 Sr 0.66667 0.33333 0.42895 1.00000
  Sr5 Sr 0.33333 0.66667 0.86685 1.00000
  Sr6 Sr 0.33333 0.66667 0.28421 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.31940 1.00000
  Os2 Os 0.00000 0.00000 0.68060 1.00000
  Cl1 Cl 0.66667 0.33333 0.92453 1.00000
  Cl2 Cl 0.33333 0.66667 0.07547 1.00000
  O1 O 0.31818 0.15909 0.59130 1.00000
  O2 O 0.68182 0.84091 0.40870 1.00000
  O3 O 0.16272 0.83728 0.74973 1.00000
  O4 O 0.67456 0.83728 0.74973 1.00000
  O5 O 0.83728 0.67456 0.25027 1.00000
  O6 O 0.32544 0.16272 0.25027 1.00000
  O7 O 0.16272 0.32544 0.74973 1.00000
  O8 O 0.84091 0.68182 0.59130 1.00000
  O9 O 0.15909 0.31818 0.40870 1.00000
  O10 O 0.83728 0.16272 0.25027 1.00000
  O11 O 0.84091 0.15909 0.59130 1.00000
  O12 O 0.15909 0.84091 0.40870 1.00000
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