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Dy5AgOs2

Alexandria ALEX

Alex-ID: agm050214973 · Space group: I4/mcm (#140)

Basic Information

Formula
Dy5AgOs2
Alex-ID
agm050214973
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
397.76
ų
Cell a
8.5599
Å
Cell b
8.5599
Å
Cell c
8.5599
Å
α angle
125.85
°
β angle
125.85
°
γ angle
80.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5AgOs2
Dy
10.00 · 62.5%
Ag
2.00 · 12.5%
Os
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.2913
eV/atom
Corrected total energy
-101.3195
eV
Raw total energy
-101.3195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
11.8965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Dy4Ag3Os Dy5Os2 Dy2AgOs

Computed at

2024-10-02 14:00:00.427132

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: agm050214973).

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 agm050214973
data_agm050214973
_cell_length_a     8.55990
_cell_length_b     8.55990
_cell_length_c     8.55990
_cell_angle_alpha  125.84857
_cell_angle_beta   125.84857
_cell_angle_gamma  80.13717
_cell_volume       397.76486
_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 0.52217 0.02217 0.81156 1.00000
  Dy2 Dy 0.78939 0.28939 0.81156 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.21061 0.71061 0.18844 1.00000
  Dy6 Dy 0.71061 0.52217 0.50000 1.00000
  Dy7 Dy 0.02217 0.21061 0.50000 1.00000
  Dy8 Dy 0.28939 0.47783 0.50000 1.00000
  Dy9 Dy 0.97783 0.78939 0.50000 1.00000
  Dy10 Dy 0.47783 0.97783 0.18844 1.00000
  Ag1 Ag 0.75000 0.75000 0.00000 1.00000
  Ag2 Ag 0.25000 0.25000 0.00000 1.00000
  Os1 Os 0.14327 0.64327 0.78654 1.00000
  Os2 Os 0.64327 0.85673 0.50000 1.00000
  Os3 Os 0.35673 0.14327 0.50000 1.00000
  Os4 Os 0.85673 0.35673 0.21346 1.00000
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