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YGe2Os

Alexandria ALEX

Alex-ID: agm003619600 · Space group: C2/m (#12)

Basic Information

Formula
YGe2Os
Alex-ID
agm003619600
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.63
ų
Cell a
4.3801
Å
Cell b
4.7971
Å
Cell c
7.9332
Å
α angle
106.86
°
β angle
105.25
°
γ angle
92.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGe2Os
Y
2.00 · 25.0%
Ge
4.00 · 50.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.4118
eV/atom
Corrected total energy
-57.1497
eV
Raw total energy
-57.1497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
2.9559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7882_spg12

Decomposition

Y5(Ge5Os2)2 Os

Computed at

2022-04-14 12:06:34.415324

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: agm003619600).

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 agm003619600
data_agm003619600
_cell_length_a     4.38009
_cell_length_b     4.79711
_cell_length_c     7.93317
_cell_angle_alpha  106.85969
_cell_angle_beta   105.25069
_cell_angle_gamma  92.42174
_cell_volume       152.63389
_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 0.70815 0.65775 0.99125 1.00000
  Y2 Y 0.95267 0.90197 0.47969 1.00000
  Ge1 Ge 0.37287 0.03137 0.23539 1.00000
  Ge2 Ge 0.07673 0.52655 0.72859 1.00000
  Ge3 Ge 0.58425 0.03314 0.74244 1.00000
  Ge4 Ge 0.28785 0.52787 0.23540 1.00000
  Os1 Os 0.17569 0.12478 0.92519 1.00000
  Os2 Os 0.48523 0.43473 0.54571 1.00000
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