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Dy8Cu3Hg4Os

Alexandria ALEX

Alex-ID: agm047207455 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy8Cu3Hg4Os
Alex-ID
agm047207455
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
371.39
ų
Cell a
7.0111
Å
Cell b
7.0111
Å
Cell c
7.5553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Cu3Hg4Os
Dy
8.00 · 50.0%
Cu
3.00 · 18.8%
Hg
4.00 · 25.0%
Os
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.3580
eV/atom
Corrected total energy
-67.7119
eV
Raw total energy
-67.7119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Dy6Cu2Hg3Os DyCu DyHg

Computed at

2024-09-26 02:55:31.093180

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: agm047207455).

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 agm047207455
data_agm047207455
_cell_length_a     7.01110
_cell_length_b     7.01110
_cell_length_c     7.55532
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.38612
_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 0.75413 0.24587 0.27773 1.00000
  Dy2 Dy 0.75413 0.75413 0.27773 1.00000
  Dy3 Dy 0.75413 0.75413 0.72227 1.00000
  Dy4 Dy 0.24587 0.75413 0.27773 1.00000
  Dy5 Dy 0.75413 0.24587 0.72227 1.00000
  Dy6 Dy 0.24587 0.24587 0.27773 1.00000
  Dy7 Dy 0.24587 0.24587 0.72227 1.00000
  Dy8 Dy 0.24587 0.75413 0.72227 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
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