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Y5(MgOs)2

Alexandria ALEX

Alex-ID: agm005564041 · Space group: Cmce (#64)

Basic Information

Formula
Y5(MgOs)2
Alex-ID
agm005564041
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
485.53
ų
Cell a
7.4658
Å
Cell b
7.5678
Å
Cell c
9.3692
Å
α angle
90.00
°
β angle
66.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(MgOs)2
Y
10.00 · 55.6%
Mg
4.00 · 22.2%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.1325
eV/atom
Corrected total energy
-118.3123
eV
Raw total energy
-118.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

YMg3 Y5Os2 YOs2

Computed at

2023-06-02 23:40:04.596761

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: agm005564041).

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 agm005564041
data_agm005564041
_cell_length_a     7.46583
_cell_length_b     7.56775
_cell_length_c     9.36920
_cell_angle_alpha  90.00000
_cell_angle_beta   66.52030
_cell_angle_gamma  90.00000
_cell_volume       485.52550
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.43009 0.18527 0.77020 1.00000
  Y4 Y 0.79971 0.81473 0.77020 1.00000
  Y5 Y 0.29971 0.68527 0.77020 1.00000
  Y6 Y 0.93009 0.31473 0.77020 1.00000
  Y7 Y 0.56991 0.81473 0.22980 1.00000
  Y8 Y 0.20029 0.18527 0.22980 1.00000
  Y9 Y 0.70029 0.31473 0.22980 1.00000
  Y10 Y 0.06991 0.68527 0.22980 1.00000
  Mg1 Mg 0.22968 0.00000 0.54064 1.00000
  Mg2 Mg 0.72968 0.50000 0.54064 1.00000
  Mg3 Mg 0.77032 0.00000 0.45936 1.00000
  Mg4 Mg 0.27032 0.50000 0.45936 1.00000
  Os1 Os 0.11406 0.38227 1.00000 1.00000
  Os2 Os 0.88594 0.61773 0.00000 1.00000
  Os3 Os 0.38594 0.88227 0.00000 1.00000
  Os4 Os 0.61406 0.11773 1.00000 1.00000
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