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Y3Zn2Os7

Alexandria ALEX

Alex-ID: agm024258762 · Space group: R-3m (#166)

Basic Information

Formula
Y3Zn2Os7
Alex-ID
agm024258762
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.61
ų
Cell a
9.2089
Å
Cell b
9.2089
Å
Cell c
9.2089
Å
α angle
33.48
°
β angle
33.48
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Zn2Os7
Y
3.00 · 25.0%
Zn
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.1714
eV/atom
Corrected total energy
-102.6107
eV
Raw total energy
-102.6107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0477
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

YZn3 Os YOs2

Computed at

2025-05-17 17:01:21

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: agm024258762).

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 agm024258762
data_agm024258762
_cell_length_a     9.20891
_cell_length_b     9.20891
_cell_length_c     9.20891
_cell_angle_alpha  33.47606
_cell_angle_beta   33.47606
_cell_angle_gamma  33.47606
_cell_volume       211.61162
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.14195 0.14195 0.14195 1.00000
  Y3 Y 0.85805 0.85805 0.85805 1.00000
  Zn1 Zn 0.33493 0.33493 0.33493 1.00000
  Zn2 Zn 0.66507 0.66507 0.66507 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.07649 0.58586 0.58586 1.00000
  Os3 Os 0.58586 0.58586 0.07649 1.00000
  Os4 Os 0.58586 0.07649 0.58586 1.00000
  Os5 Os 0.92351 0.41414 0.41414 1.00000
  Os6 Os 0.41414 0.92351 0.41414 1.00000
  Os7 Os 0.41414 0.41414 0.92351 1.00000
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