Y6Mg23Os

Alexandria ALEX

Alex-ID: agm024354110 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Y6Mg23Os

Alex-ID

agm024354110

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

735.16

Å³

Cell a

10.1305

Cell b

10.1305

Cell c

10.1305

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y6Mg23Os

6.00 · 20.0%

23.00 · 76.7%

1.00 · 3.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.0914

eV/atom

Corrected total energy

-89.4261

Raw total energy

-89.4261

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

26.6504

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C23_1_spg139

Decomposition

Y6Mg23Os

Computed at

2025-02-07 09:12:56

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: agm024354110).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm024354110
data_agm024354110
_cell_length_a     10.13052
_cell_length_b     10.13052
_cell_length_c     10.13052
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       735.15827
_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 0.30649 0.69351 0.69351 1.00000
  Y2 Y 0.69351 0.30649 0.30649 1.00000
  Y3 Y 0.30649 0.30649 0.69351 1.00000
  Y4 Y 0.69351 0.69351 0.30649 1.00000
  Y5 Y 0.30649 0.69351 0.30649 1.00000
  Y6 Y 0.69351 0.30649 0.69351 1.00000
  Mg1 Mg 0.36033 0.87989 0.87989 1.00000
  Mg2 Mg 0.63967 0.12011 0.12011 1.00000
  Mg3 Mg 0.87989 0.87989 0.36033 1.00000
  Mg4 Mg 0.87989 0.36033 0.87989 1.00000
  Mg5 Mg 0.12011 0.12011 0.63967 1.00000
  Mg6 Mg 0.12011 0.63967 0.12011 1.00000
  Mg7 Mg 0.87989 0.87989 0.87989 1.00000
  Mg8 Mg 0.12011 0.12011 0.12011 1.00000
  Mg9 Mg 0.50000 0.00000 0.00000 1.00000
  Mg10 Mg 0.00000 0.50000 0.50000 1.00000
  Mg11 Mg 0.50000 0.50000 0.00000 1.00000
  Mg12 Mg 0.00000 0.00000 0.50000 1.00000
  Mg13 Mg 0.50000 0.00000 0.50000 1.00000
  Mg14 Mg 0.00000 0.50000 0.00000 1.00000
  Mg15 Mg 0.99351 0.66883 0.66883 1.00000
  Mg16 Mg 0.00649 0.33117 0.33117 1.00000
  Mg17 Mg 0.66883 0.66883 0.99351 1.00000
  Mg18 Mg 0.66883 0.99351 0.66883 1.00000
  Mg19 Mg 0.33117 0.33117 0.00649 1.00000
  Mg20 Mg 0.33117 0.00649 0.33117 1.00000
  Mg21 Mg 0.66883 0.66883 0.66883 1.00000
  Mg22 Mg 0.33117 0.33117 0.33117 1.00000
  Mg23 Mg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000

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