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Dy10Hg3Os

Alexandria ALEX

Alex-ID: agm022691747 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Dy10Hg3Os
Alex-ID
agm022691747
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
775.50
ų
Cell a
9.6095
Å
Cell b
9.6095
Å
Cell c
9.7014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy10Hg3Os
Dy
20.00 · 71.4%
Hg
6.00 · 21.4%
Os
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3145
eV/atom
Corrected total energy
-125.5051
eV
Raw total energy
-125.5051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
28.7632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_10_spg194

Decomposition

Dy10Hg3Os

Computed at

2024-12-10 17:37:06

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: agm022691747).

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 agm022691747
data_agm022691747
_cell_length_a     9.60947
_cell_length_b     9.60947
_cell_length_c     9.70138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04160
_cell_volume       775.49793
_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
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.41818 0.20905 0.44047 1.00000
  Dy4 Dy 0.79092 0.20908 0.44053 1.00000
  Dy5 Dy 0.79095 0.58182 0.44047 1.00000
  Dy6 Dy 0.58182 0.79095 0.55953 1.00000
  Dy7 Dy 0.20908 0.79092 0.55947 1.00000
  Dy8 Dy 0.20905 0.41818 0.55953 1.00000
  Dy9 Dy 0.58182 0.79095 0.94047 1.00000
  Dy10 Dy 0.20908 0.79092 0.94053 1.00000
  Dy11 Dy 0.20905 0.41818 0.94047 1.00000
  Dy12 Dy 0.41818 0.20905 0.05953 1.00000
  Dy13 Dy 0.79092 0.20908 0.05947 1.00000
  Dy14 Dy 0.79095 0.58182 0.05953 1.00000
  Dy15 Dy 0.07958 0.53977 0.25000 1.00000
  Dy16 Dy 0.46022 0.53978 0.25000 1.00000
  Dy17 Dy 0.46023 0.92042 0.25000 1.00000
  Dy18 Dy 0.92042 0.46023 0.75000 1.00000
  Dy19 Dy 0.53978 0.46022 0.75000 1.00000
  Dy20 Dy 0.53977 0.07958 0.75000 1.00000
  Hg1 Hg 0.76274 0.88147 0.25000 1.00000
  Hg2 Hg 0.11869 0.88131 0.25000 1.00000
  Hg3 Hg 0.11853 0.23726 0.25000 1.00000
  Hg4 Hg 0.23726 0.11853 0.75000 1.00000
  Hg5 Hg 0.88131 0.11869 0.75000 1.00000
  Hg6 Hg 0.88147 0.76274 0.75000 1.00000
  Os1 Os 0.66677 0.33323 0.25000 1.00000
  Os2 Os 0.33323 0.66677 0.75000 1.00000
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