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Y3Cu2Os

Alexandria ALEX

Alex-ID: agm005709188 · Space group: Cmmm (#65)

Basic Information

Formula
Y3Cu2Os
Alex-ID
agm005709188
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
250.20
ų
Cell a
4.9058
Å
Cell b
7.7282
Å
Cell c
6.9590
Å
α angle
90.00
°
β angle
90.01
°
γ angle
71.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cu2Os
Y
6.00 · 50.0%
Cu
4.00 · 33.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.2099
eV/atom
Corrected total energy
-80.3969
eV
Raw total energy
-80.3969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.2234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Y5Os2 YCu YOs2

Computed at

2023-08-29 15:08:02.118720

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: agm005709188).

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 agm005709188
data_agm005709188
_cell_length_a     4.90581
_cell_length_b     7.72824
_cell_length_c     6.95903
_cell_angle_alpha  90.00209
_cell_angle_beta   90.00659
_cell_angle_gamma  71.49454
_cell_volume       250.19711
_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 0.83114 0.33865 0.75969 1.00000
  Y2 Y 0.49948 0.00000 0.24123 1.00000
  Y3 Y 0.16886 0.66135 0.24031 1.00000
  Y4 Y 0.83021 0.33865 0.24031 1.00000
  Y5 Y 0.16979 0.66135 0.75969 1.00000
  Y6 Y 0.50052 1.00000 0.75877 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.33386 0.33229 0.50000 1.00000
  Cu4 Cu 0.66614 0.66771 0.50000 1.00000
  Os1 Os 0.33479 0.33041 1.00000 1.00000
  Os2 Os 0.66521 0.66959 0.00000 1.00000
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