Navigation

HEAS Data Platform · Materials Science Database

Nd3DyOs8

Alexandria ALEX

Alex-ID: agm050467079 · Space group: P3m1 (#156)

Basic Information

Formula
Nd3DyOs8
Alex-ID
agm050467079
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
224.92
ų
Cell a
5.3441
Å
Cell b
5.3441
Å
Cell c
9.0942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3DyOs8
Nd
3.00 · 25.0%
Dy
1.00 · 8.3%
Os
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.1464
eV/atom
Corrected total energy
-110.5151
eV
Raw total energy
-110.5151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.6070
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C8_457_spg8

Decomposition

DyOs2 NdOs2

Computed at

2025-02-02 10:48:11

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: agm050467079).

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 agm050467079
data_agm050467079
_cell_length_a     5.34407
_cell_length_b     5.34407
_cell_length_c     9.09416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.92485
_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
  Nd1 Nd 0.00000 0.00000 0.43653 1.00000
  Nd2 Nd 0.00000 0.00000 0.06322 1.00000
  Nd3 Nd 0.33333 0.66667 0.93593 1.00000
  Dy1 Dy 0.33333 0.66667 0.56566 1.00000
  Os1 Os 0.66667 0.33333 0.50063 1.00000
  Os2 Os 0.66667 0.33333 0.99988 1.00000
  Os3 Os 0.83642 0.67283 0.74709 1.00000
  Os4 Os 0.83642 0.16358 0.74709 1.00000
  Os5 Os 0.32717 0.16358 0.74709 1.00000
  Os6 Os 0.49665 0.99330 0.25228 1.00000
  Os7 Os 0.49665 0.50335 0.25228 1.00000
  Os8 Os 0.00670 0.50335 0.25228 1.00000
Get direct link