Navigation

HEAS Data Platform · Materials Science Database

Dy3InOs

Alexandria ALEX

Alex-ID: agm005802989 · Space group: Fmmm (#69)

Basic Information

Formula
Dy3InOs
Alex-ID
agm005802989
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
256.50
ų
Cell a
5.8207
Å
Cell b
5.8207
Å
Cell c
8.7691
Å
α angle
102.16
°
β angle
102.16
°
γ angle
111.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3InOs
Dy
6.00 · 60.0%
In
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.3430
eV/atom
Corrected total energy
-59.0511
eV
Raw total energy
-59.0511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
6.1278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Dy4InOs DyIn DyOs2

Computed at

2023-07-04 07:12:50.268035

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: agm005802989).

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 agm005802989
data_agm005802989
_cell_length_a     5.82066
_cell_length_b     5.82065
_cell_length_c     8.76911
_cell_angle_alpha  102.16195
_cell_angle_beta   102.15919
_cell_angle_gamma  111.42503
_cell_volume       256.50410
_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 0.29902 0.79903 0.09805 1.00000
  Dy2 Dy 0.70098 0.20097 0.90195 1.00000
  Dy3 Dy 0.07948 0.19733 0.27681 1.00000
  Dy4 Dy 0.92052 0.80267 0.72319 1.00000
  Dy5 Dy 0.69731 0.57951 0.27681 1.00000
  Dy6 Dy 0.30269 0.42049 0.72319 1.00000
  In1 In 0.70977 0.20977 0.50000 1.00000
  In2 In 0.29023 0.79023 0.50000 1.00000
  Os1 Os 0.25001 0.25001 0.00000 1.00000
  Os2 Os 0.74999 0.74999 1.00000 1.00000
Get direct link