Navigation

HEAS Data Platform · Materials Science Database

Y6Cu2Os

Alexandria ALEX

Alex-ID: agm005697341 · Space group: Immm (#71)

Basic Information

Formula
Y6Cu2Os
Alex-ID
agm005697341
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
443.27
ų
Cell a
8.3199
Å
Cell b
8.3199
Å
Cell c
8.3199
Å
α angle
110.20
°
β angle
108.92
°
γ angle
109.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Cu2Os
Y
12.00 · 66.7%
Cu
4.00 · 22.2%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.1582
eV/atom
Corrected total energy
-119.5036
eV
Raw total energy
-119.5036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
13.3403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y3Os YCu Y

Computed at

2023-07-06 23:45:47.514823

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: agm005697341).

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 agm005697341
data_agm005697341
_cell_length_a     8.31986
_cell_length_b     8.31986
_cell_length_c     8.31986
_cell_angle_alpha  110.20309
_cell_angle_beta   108.92352
_cell_angle_gamma  109.28976
_cell_volume       443.27076
_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 0.42839 0.25459 0.17380 1.00000
  Y2 Y 0.57162 0.74541 0.82620 1.00000
  Y3 Y 0.91921 0.74541 0.17380 1.00000
  Y4 Y 0.08079 0.25459 0.82620 1.00000
  Y5 Y 0.18325 0.73869 0.92195 1.00000
  Y6 Y 0.81675 0.26131 0.07805 1.00000
  Y7 Y 0.81675 0.73869 0.55544 1.00000
  Y8 Y 0.18325 0.26131 0.44456 1.00000
  Y9 Y 0.29071 0.96021 0.66950 1.00000
  Y10 Y 0.70929 0.03979 0.33050 1.00000
  Y11 Y 0.70929 0.37880 0.66950 1.00000
  Y12 Y 0.29071 0.62120 0.33050 1.00000
  Cu1 Cu 0.50000 0.37812 0.87812 1.00000
  Cu2 Cu 0.50000 0.62188 0.12188 1.00000
  Cu3 Cu 0.35033 1.00000 0.35033 1.00000
  Cu4 Cu 0.64967 0.00000 0.64967 1.00000
  Os1 Os 0.00000 0.50001 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
Get direct link