Navigation

HEAS Data Platform · Materials Science Database

Y2CuOs3

Alexandria ALEX

Alex-ID: agm034206665 · Space group: R-3m (#166)

Basic Information

Formula
Y2CuOs3
Alex-ID
agm034206665
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
106.95
ų
Cell a
5.3639
Å
Cell b
5.3639
Å
Cell c
5.3639
Å
α angle
59.12
°
β angle
59.12
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2CuOs3
Y
2.00 · 33.3%
Cu
1.00 · 16.7%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.2448
eV/atom
Corrected total energy
-52.2439
eV
Raw total energy
-52.2439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

YCu2 YOs2

Computed at

2025-04-13 15:49:34

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: agm034206665).

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 agm034206665
data_agm034206665
_cell_length_a     5.36390
_cell_length_b     5.36390
_cell_length_c     5.36390
_cell_angle_alpha  59.12471
_cell_angle_beta   59.12471
_cell_angle_gamma  59.12471
_cell_volume       106.94879
_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 0.37782 0.37782 0.37782 1.00000
  Y2 Y 0.62218 0.62218 0.62218 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
Get direct link