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Y4OsRh

Alexandria ALEX

Alex-ID: agm005804167 · Space group: C2/c (#15)

Basic Information

Formula
Y4OsRh
Alex-ID
agm005804167
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.96
ų
Cell a
6.3173
Å
Cell b
7.5733
Å
Cell c
7.9162
Å
α angle
114.31
°
β angle
108.61
°
γ angle
99.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4OsRh
Y
8.00 · 66.7%
Os
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.4424
eV/atom
Corrected total energy
-94.1755
eV
Raw total energy
-94.1755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
10.1963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2364_spg15

Decomposition

Y5Os2 Y5Rh3 YOs2

Computed at

2023-07-31 15:20:49.300247

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: agm005804167).

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 agm005804167
data_agm005804167
_cell_length_a     6.31733
_cell_length_b     7.57329
_cell_length_c     7.91624
_cell_angle_alpha  114.30891
_cell_angle_beta   108.60680
_cell_angle_gamma  99.62034
_cell_volume       306.96425
_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 0.00528 0.23932 0.87337 1.00000
  Y2 Y 0.79368 0.69606 0.64942 1.00000
  Y3 Y 0.36809 0.63405 0.87337 1.00000
  Y4 Y 0.35573 0.95335 0.64942 1.00000
  Y5 Y 0.64427 0.04665 0.35058 1.00000
  Y6 Y 0.63191 0.36595 0.12663 1.00000
  Y7 Y 0.20632 0.30394 0.35058 1.00000
  Y8 Y 0.99472 0.76068 0.12663 1.00000
  Os1 Os 0.25025 0.00025 0.00050 1.00000
  Os2 Os 0.74975 0.99975 0.99950 1.00000
  Rh1 Rh 0.38664 0.63664 0.27327 1.00000
  Rh2 Rh 0.61336 0.36336 0.72673 1.00000
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