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Dy3PaOs8

Alexandria ALEX

Alex-ID: agm005992535 · Space group: R3m (#160)

Basic Information

Formula
Dy3PaOs8
Alex-ID
agm005992535
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
217.78
ų
Cell a
5.3568
Å
Cell b
5.3568
Å
Cell c
9.2931
Å
α angle
73.25
°
β angle
73.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3PaOs8
Dy
3.00 · 25.0%
Pa
1.00 · 8.3%
Os
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.2839
eV/atom
Corrected total energy
-116.5545
eV
Raw total energy
-116.5545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PaOs Os DyOs2

Computed at

2023-09-08 00:49:33.974297

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: agm005992535).

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 agm005992535
data_agm005992535
_cell_length_a     5.35682
_cell_length_b     5.35682
_cell_length_c     9.29313
_cell_angle_alpha  73.24895
_cell_angle_beta   73.24895
_cell_angle_gamma  59.99999
_cell_volume       217.77930
_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 0.37498 0.37498 0.87506 1.00000
  Dy2 Dy 0.00095 0.00095 0.99716 1.00000
  Dy3 Dy 0.49891 0.49892 0.50325 1.00000
  Pa1 Pa 0.87466 0.87466 0.37601 1.00000
  Os1 Os 0.93689 0.43785 0.18741 1.00000
  Os2 Os 0.43656 0.93799 0.68746 1.00000
  Os3 Os 0.43785 0.43785 0.18741 1.00000
  Os4 Os 0.93799 0.93799 0.68746 1.00000
  Os5 Os 0.18758 0.18758 0.43727 1.00000
  Os6 Os 0.68780 0.68779 0.93662 1.00000
  Os7 Os 0.43785 0.93689 0.18741 1.00000
  Os8 Os 0.93799 0.43656 0.68746 1.00000
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