Os12Cl17

Alexandria ALEX

Alex-ID: agm006215519 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Os12Cl17

Alex-ID

agm006215519

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

1,031.60

Å³

Cell a

11.0250

Cell b

11.0250

Cell c

11.0250

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Os12Cl17

12.00 · 41.4%

17.00 · 58.6%

Energy & Stability

Energy above hull

0.7724

eV/atom

Formation energy

0.1422

eV/atom

Corrected total energy

-151.9498

Raw total energy

-151.9498

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

33.5816

Total magnetisation

7.0158

μB

Additional Information

Prototype ID

A12B17_16_spg217

Decomposition

OsCl4 Os

Computed at

2023-11-27 00:03:06.393079

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: agm006215519).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006215519
data_agm006215519
_cell_length_a     11.02497
_cell_length_b     11.02498
_cell_length_c     11.02498
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1031.59975
_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
  Os1 Os 0.14482 0.00000 0.27421 1.00000
  Os2 Os 0.27421 0.00000 0.14482 1.00000
  Os3 Os 0.72579 0.87061 0.72579 1.00000
  Os4 Os 0.85518 0.12939 0.85518 1.00000
  Os5 Os 0.00000 0.14482 0.27421 1.00000
  Os6 Os 0.00000 0.27421 0.14482 1.00000
  Os7 Os 0.12939 0.85518 0.85518 1.00000
  Os8 Os 0.87061 0.72579 0.72579 1.00000
  Os9 Os 0.85518 0.85518 0.12939 1.00000
  Os10 Os 0.72579 0.72579 0.87061 1.00000
  Os11 Os 0.14482 0.27421 0.00000 1.00000
  Os12 Os 0.27421 0.14482 0.00000 1.00000
  Cl1 Cl 0.46765 0.00000 0.29531 1.00000
  Cl2 Cl 0.29531 0.00000 0.46765 1.00000
  Cl3 Cl 0.70469 0.17235 0.70469 1.00000
  Cl4 Cl 0.53235 0.82765 0.53235 1.00000
  Cl5 Cl 0.00000 0.46765 0.29531 1.00000
  Cl6 Cl 0.00000 0.29531 0.46765 1.00000
  Cl7 Cl 0.82765 0.53235 0.53235 1.00000
  Cl8 Cl 0.17235 0.70469 0.70469 1.00000
  Cl9 Cl 0.53235 0.53235 0.82765 1.00000
  Cl10 Cl 0.70469 0.70469 0.17235 1.00000
  Cl11 Cl 0.46765 0.29531 0.00000 1.00000
  Cl12 Cl 0.29531 0.46765 0.00000 1.00000
  Cl13 Cl 0.00000 0.00000 0.42339 1.00000
  Cl14 Cl 0.42339 0.00000 0.00000 1.00000
  Cl15 Cl 0.57661 0.57661 0.57661 1.00000
  Cl16 Cl 0.00000 0.42339 0.00000 1.00000
  Cl17 Cl 0.00000 0.00000 0.00000 1.00000

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