Ac16Os3Ru5

Alexandria ALEX

Alex-ID: agm008477262 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ac16Os3Ru5

Alex-ID

agm008477262

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

878.37

Å³

Cell a

8.6126

Cell b

8.6126

Cell c

13.6678

α angle

90.24

β angle

90.24

γ angle

60.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac16Os3Ru5

16.00 · 66.7%

3.00 · 12.5%

5.00 · 20.8%

Energy & Stability

Energy above hull

0.0366

eV/atom

Formation energy

-0.1115

eV/atom

Corrected total energy

-148.4802

Raw total energy

-148.4802

Electronic Structure

Indirect band gap

0.0757

Direct band gap

0.0786

DOS at Fermi level

11.2128

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C16_2_spg8

Decomposition

Ac6OsRu Ac3Ru Os

Computed at

2024-04-23 21:33:55.172939

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: agm008477262).

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 agm008477262
data_agm008477262
_cell_length_a     8.61262
_cell_length_b     8.61262
_cell_length_c     13.66780
_cell_angle_alpha  90.24382
_cell_angle_beta   90.24382
_cell_angle_gamma  60.04134
_cell_volume       878.36506
_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
  Ac1 Ac 0.83225 0.33414 0.59586 1.00000
  Ac2 Ac 0.51235 0.51235 0.33922 1.00000
  Ac3 Ac 0.66678 0.66678 0.09900 1.00000
  Ac4 Ac 0.00134 0.00134 0.32622 1.00000
  Ac5 Ac 0.00078 0.00078 0.82680 1.00000
  Ac6 Ac 0.33414 0.83225 0.59586 1.00000
  Ac7 Ac 0.97518 0.51328 0.33999 1.00000
  Ac8 Ac 0.51328 0.97518 0.33999 1.00000
  Ac9 Ac 0.16823 0.16823 0.09646 1.00000
  Ac10 Ac 0.83410 0.83410 0.59509 1.00000
  Ac11 Ac 0.48818 0.02465 0.83936 1.00000
  Ac12 Ac 0.02465 0.48818 0.83936 1.00000
  Ac13 Ac 0.33305 0.33305 0.59875 1.00000
  Ac14 Ac 0.66697 0.16637 0.09577 1.00000
  Ac15 Ac 0.48757 0.48757 0.84008 1.00000
  Ac16 Ac 0.16637 0.66697 0.09577 1.00000
  Os1 Os 0.83270 0.83270 0.21345 1.00000
  Os2 Os 0.66508 0.16729 0.71303 1.00000
  Os3 Os 0.16729 0.66508 0.71303 1.00000
  Ru1 Ru 0.83432 0.33283 0.21059 1.00000
  Ru2 Ru 0.66505 0.66505 0.48966 1.00000
  Ru3 Ru 0.33283 0.83432 0.21059 1.00000
  Ru4 Ru 0.16544 0.16544 0.70987 1.00000
  Ru5 Ru 0.33223 0.33223 0.99176 1.00000

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