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Y4HgOs

Alexandria ALEX

Alex-ID: agm005804274 · Space group: C2/c (#15)

Basic Information

Formula
Y4HgOs
Alex-ID
agm005804274
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
330.09
ų
Cell a
6.2396
Å
Cell b
7.6929
Å
Cell c
7.6929
Å
α angle
111.87
°
β angle
98.66
°
γ angle
98.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4HgOs
Y
8.00 · 66.7%
Hg
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3259
eV/atom
Corrected total energy
-78.7970
eV
Raw total energy
-78.7969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
12.6263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Y4HgOs

Computed at

2023-07-31 15:14:04.304331

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: agm005804274).

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 agm005804274
data_agm005804274
_cell_length_a     6.23957
_cell_length_b     7.69287
_cell_length_c     7.69287
_cell_angle_alpha  111.86836
_cell_angle_beta   98.65521
_cell_angle_gamma  98.65520
_cell_volume       330.08948
_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 0.90534 0.63892 0.79420 1.00000
  Y2 Y 0.04217 0.93377 0.27536 1.00000
  Y3 Y 0.59466 0.20580 0.36108 1.00000
  Y4 Y 0.45783 0.72464 0.06623 1.00000
  Y5 Y 0.54217 0.27536 0.93377 1.00000
  Y6 Y 0.40534 0.79420 0.63892 1.00000
  Y7 Y 0.95783 0.06623 0.72464 1.00000
  Y8 Y 0.09466 0.36108 0.20580 1.00000
  Hg1 Hg 0.75000 0.62758 0.37242 1.00000
  Hg2 Hg 0.25000 0.37242 0.62758 1.00000
  Os1 Os 0.25000 0.99932 0.00068 1.00000
  Os2 Os 0.75000 0.00068 0.99932 1.00000
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