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HEAS Data Platform · Materials Science Database

Y12(OsC3)5

Alexandria ALEX

Alex-ID: agm005291040 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Y12(OsC3)5
Alex-ID
agm005291040
Elements
3
Sites
32
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
509.66
ų
Cell a
5.0901
Å
Cell b
10.7525
Å
Cell c
10.7525
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12(OsC3)5
Y
12.00 · 37.5%
Os
5.00 · 15.6%
C
15.00 · 46.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-283.2252
eV
Raw total energy
-283.2252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.8169
Total magnetisation
0.2533
μB

Additional Information

Prototype ID

A5B12C15_0_spg189

Decomposition

Y12(OsC3)5

Computed at

2024-10-20 12:10:24

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: agm005291040).

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 agm005291040
data_agm005291040
_cell_length_a     5.09012
_cell_length_b     10.75250
_cell_length_c     10.75250
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       509.65593
_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 0.50000 0.20714 0.20714 1.00000
  Y2 Y 0.50000 1.00000 0.79286 1.00000
  Y3 Y 0.50000 0.79286 1.00000 1.00000
  Y4 Y 0.00000 0.72775 0.18324 1.00000
  Y5 Y 0.00000 0.45549 0.27225 1.00000
  Y6 Y 0.00000 0.54451 0.81676 1.00000
  Y7 Y 0.00000 0.81676 0.54451 1.00000
  Y8 Y 0.00000 0.18324 0.72775 1.00000
  Y9 Y 0.00000 0.27225 0.45549 1.00000
  Y10 Y 0.50000 0.56298 0.56298 1.00000
  Y11 Y 0.50000 0.00000 0.43702 1.00000
  Y12 Y 0.50000 0.43702 0.00000 1.00000
  Os1 Os 0.00000 0.83901 0.83901 1.00000
  Os2 Os 0.00000 1.00000 0.16099 1.00000
  Os3 Os 0.00000 0.16099 1.00000 1.00000
  Os4 Os 0.50000 0.66667 0.33333 1.00000
  Os5 Os 0.50000 0.33333 0.66667 1.00000
  C1 C 0.00000 0.66426 0.66426 1.00000
  C2 C 0.00000 1.00000 0.33574 1.00000
  C3 C 0.00000 0.33574 1.00000 1.00000
  C4 C 0.00000 0.20692 0.20692 1.00000
  C5 C 0.00000 0.00000 0.79308 1.00000
  C6 C 0.00000 0.79308 0.00000 1.00000
  C7 C 0.00000 0.53978 0.53978 1.00000
  C8 C 0.00000 1.00000 0.46022 1.00000
  C9 C 0.00000 0.46022 1.00000 1.00000
  C10 C 0.50000 0.71626 0.18518 1.00000
  C11 C 0.50000 0.46891 0.28374 1.00000
  C12 C 0.50000 0.53109 0.81482 1.00000
  C13 C 0.50000 0.81482 0.53109 1.00000
  C14 C 0.50000 0.18518 0.71626 1.00000
  C15 C 0.50000 0.28374 0.46891 1.00000
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