Y9(Si5Os)4

Alexandria ALEX

Alex-ID: agm005238059 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Y9(Si5Os)4

Alex-ID

agm005238059

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,243.72

Å³

Cell a

7.8942

Cell b

8.0650

Cell c

19.6396

α angle

95.92

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y9(Si5Os)4

18.00 · 27.3%

40.00 · 60.6%

8.00 · 12.1%

Energy & Stability

Energy above hull

0.0206

eV/atom

Formation energy

-0.6468

eV/atom

Corrected total energy

-465.7825

Raw total energy

-465.7825

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0303

DOS at Fermi level

26.1497

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B9C20_7_spg14

Decomposition

Y5(Si7Os2)2 Y10Si17 Y2Si5Os3

Computed at

2024-10-08 22:42:10

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: agm005238059).

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 agm005238059
data_agm005238059
_cell_length_a     7.89420
_cell_length_b     8.06502
_cell_length_c     19.63956
_cell_angle_alpha  95.92045
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1243.71861
_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
  Y1 Y 0.24777 0.69310 0.76288 1.00000
  Y2 Y 0.74777 0.80690 0.23712 1.00000
  Y3 Y 0.75223 0.30690 0.23712 1.00000
  Y4 Y 0.25223 0.19310 0.76288 1.00000
  Y5 Y 0.50269 0.64554 0.58796 1.00000
  Y6 Y 0.00269 0.85446 0.41204 1.00000
  Y7 Y 0.49731 0.35446 0.41204 1.00000
  Y8 Y 0.99731 0.14554 0.58796 1.00000
  Y9 Y 0.24831 0.81206 0.23668 1.00000
  Y10 Y 0.74831 0.68794 0.76332 1.00000
  Y11 Y 0.75169 0.18794 0.76332 1.00000
  Y12 Y 0.25169 0.31206 0.23668 1.00000
  Y13 Y 0.50000 0.00000 0.00000 1.00000
  Y14 Y 0.00000 0.50000 0.00000 1.00000
  Y15 Y 0.49674 0.85194 0.41210 1.00000
  Y16 Y 0.99674 0.64806 0.58790 1.00000
  Y17 Y 0.50326 0.14806 0.58790 1.00000
  Y18 Y 0.00326 0.35194 0.41210 1.00000
  Si1 Si 0.16607 0.83199 0.99961 1.00000
  Si2 Si 0.66607 0.66801 0.00039 1.00000
  Si3 Si 0.83393 0.16801 0.00039 1.00000
  Si4 Si 0.33393 0.33199 0.99961 1.00000
  Si5 Si 0.99480 0.80704 0.11600 1.00000
  Si6 Si 0.49480 0.69296 0.88400 1.00000
  Si7 Si 0.00520 0.19296 0.88400 1.00000
  Si8 Si 0.50520 0.30704 0.11600 1.00000
  Si9 Si 0.50411 0.57272 0.29022 1.00000
  Si10 Si 0.00411 0.92728 0.70978 1.00000
  Si11 Si 0.49589 0.42728 0.70978 1.00000
  Si12 Si 0.99589 0.07272 0.29022 1.00000
  Si13 Si 0.25360 0.90940 0.63787 1.00000
  Si14 Si 0.75360 0.59060 0.36213 1.00000
  Si15 Si 0.74640 0.09060 0.36213 1.00000
  Si16 Si 0.24640 0.40940 0.63787 1.00000
  Si17 Si 0.49394 0.75088 0.11599 1.00000
  Si18 Si 0.99394 0.74912 0.88401 1.00000
  Si19 Si 0.50606 0.24912 0.88401 1.00000
  Si20 Si 0.00606 0.25088 0.11599 1.00000
  Si21 Si 0.71925 0.52339 0.11626 1.00000
  Si22 Si 0.21925 0.97661 0.88374 1.00000
  Si23 Si 0.28075 0.47661 0.88374 1.00000
  Si24 Si 0.78075 0.02339 0.11626 1.00000
  Si25 Si 0.28120 0.53507 0.11600 1.00000
  Si26 Si 0.78120 0.96493 0.88400 1.00000
  Si27 Si 0.71880 0.46493 0.88400 1.00000
  Si28 Si 0.21880 0.03507 0.11600 1.00000
  Si29 Si 0.99505 0.57255 0.28645 1.00000
  Si30 Si 0.49505 0.92745 0.71355 1.00000
  Si31 Si 0.00495 0.42745 0.71355 1.00000
  Si32 Si 0.50495 0.07255 0.28645 1.00000
  Si33 Si 0.24708 0.58862 0.35584 1.00000
  Si34 Si 0.74708 0.91138 0.64416 1.00000
  Si35 Si 0.75292 0.41138 0.64416 1.00000
  Si36 Si 0.25292 0.08862 0.35584 1.00000
  Si37 Si 0.24843 0.61989 0.47485 1.00000
  Si38 Si 0.74843 0.88011 0.52515 1.00000
  Si39 Si 0.75157 0.38011 0.52515 1.00000
  Si40 Si 0.25157 0.11989 0.47485 1.00000
  Os1 Os 0.99994 0.54125 0.16453 1.00000
  Os2 Os 0.49994 0.95875 0.83547 1.00000
  Os3 Os 0.00006 0.45875 0.83547 1.00000
  Os4 Os 0.50006 0.04125 0.16453 1.00000
  Os5 Os 0.37032 0.62537 0.99968 1.00000
  Os6 Os 0.87032 0.87463 0.00032 1.00000
  Os7 Os 0.62968 0.37463 0.00032 1.00000
  Os8 Os 0.12968 0.12537 0.99968 1.00000

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