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Dy3HgOs2

Alexandria ALEX

Alex-ID: agm002335637 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy3HgOs2
Alex-ID
agm002335637
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
130.94
ų
Cell a
3.4148
Å
Cell b
3.4148
Å
Cell c
11.2289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3HgOs2
Os
2.00 · 33.3%
Hg
1.00 · 16.7%
Dy
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.2792
eV/atom
Corrected total energy
-38.3068
eV
Raw total energy
-38.3068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Dy6Hg5Os Dy5HgOs2 DyOs2

Computed at

2019-02-04 00:00:00

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: agm002335637).

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 agm002335637
data_agm002335637
_cell_length_a     3.41482
_cell_length_b     3.41482
_cell_length_c     11.22889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.93992
_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
  Os1 Os 0.50000 0.50000 0.84227 1.00000
  Os2 Os 0.50000 0.50000 0.15773 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.69871 1.00000
  Dy3 Dy 0.00000 0.00000 0.30129 1.00000
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