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Y6Mg5Os

Alexandria ALEX

Alex-ID: agm065099010 · Space group: Immm (#71)

Basic Information

Formula
Y6Mg5Os
Alex-ID
agm065099010
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
313.19
ų
Cell a
9.0211
Å
Cell b
9.0211
Å
Cell c
5.1871
Å
α angle
73.24
°
β angle
106.76
°
γ angle
128.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Mg5Os
Y
6.00 · 50.0%
Mg
5.00 · 41.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1533
eV/atom
Corrected total energy
-59.8208
eV
Raw total energy
-59.8208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
9.9046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Y6Mg5Os

Computed at

2025-01-05 18:14:00

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: agm065099010).

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 agm065099010
data_agm065099010
_cell_length_a     9.02109
_cell_length_b     9.02109
_cell_length_c     5.18712
_cell_angle_alpha  73.24128
_cell_angle_beta   106.75872
_cell_angle_gamma  128.44769
_cell_volume       313.19446
_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 0.62201 0.92809 0.84635 1.00000
  Y2 Y 0.07191 0.37799 0.84635 1.00000
  Y3 Y 0.78838 0.78838 0.50000 1.00000
  Y4 Y 0.21162 0.21162 0.50000 1.00000
  Y5 Y 0.92809 0.62201 0.15365 1.00000
  Y6 Y 0.37799 0.07191 0.15365 1.00000
  Mg1 Mg 0.18711 0.81289 0.68775 1.00000
  Mg2 Mg 0.33581 0.66419 0.33474 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.66419 0.33581 0.66526 1.00000
  Mg5 Mg 0.81289 0.18711 0.31225 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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