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Y7Os3

Alexandria ALEX

Alex-ID: agm007805878 · Space group: P6_3mc (#186)

Basic Information

Formula
Y7Os3
Alex-ID
agm007805878
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
516.23
ų
Cell a
9.9049
Å
Cell b
9.9049
Å
Cell c
6.0760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7Os3
Y
14.00 · 70.0%
Os
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.1932
eV/atom
Corrected total energy
-161.7247
eV
Raw total energy
-161.7247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_71_spg36

Decomposition

Y5Os2 YOs2

Computed at

2024-03-08 19:40:07.692022

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: agm007805878).

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 agm007805878
data_agm007805878
_cell_length_a     9.90491
_cell_length_b     9.90491
_cell_length_c     6.07595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       516.23323
_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 0.46034 0.53966 0.29546 1.00000
  Y2 Y 0.07931 0.53966 0.29546 1.00000
  Y3 Y 0.92069 0.46034 0.79546 1.00000
  Y4 Y 0.25603 0.12801 0.51288 1.00000
  Y5 Y 0.53966 0.07931 0.79546 1.00000
  Y6 Y 0.74397 0.87199 0.01288 1.00000
  Y7 Y 0.66667 0.33333 0.26070 1.00000
  Y8 Y 0.12801 0.87199 0.01288 1.00000
  Y9 Y 0.46034 0.92069 0.29546 1.00000
  Y10 Y 0.53966 0.46034 0.79546 1.00000
  Y11 Y 0.87199 0.12801 0.51288 1.00000
  Y12 Y 0.12801 0.25603 0.01288 1.00000
  Y13 Y 0.87199 0.74397 0.51288 1.00000
  Y14 Y 0.33333 0.66667 0.76070 1.00000
  Os1 Os 0.81454 0.62908 0.05209 1.00000
  Os2 Os 0.81454 0.18546 0.05209 1.00000
  Os3 Os 0.62908 0.81454 0.55209 1.00000
  Os4 Os 0.37092 0.18546 0.05209 1.00000
  Os5 Os 0.18546 0.37092 0.55209 1.00000
  Os6 Os 0.18546 0.81454 0.55209 1.00000
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