Navigation

HEAS Data Platform · Materials Science Database

As6OsPd

Alexandria ALEX

Alex-ID: agm005803294 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
As6OsPd
Alex-ID
agm005803294
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.74
ų
Cell a
7.4876
Å
Cell b
7.4876
Å
Cell c
7.4812
Å
α angle
109.43
°
β angle
109.51
°
γ angle
109.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As6OsPd
As
12.00 · 75.0%
Os
2.00 · 12.5%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2343
eV/atom
Corrected total energy
-92.3879
eV
Raw total energy
-92.3879
eV

Electronic Structure

Indirect band gap
0.1591
eV
Direct band gap
0.2600
eV
DOS at Fermi level
0.5135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

As6OsPd

Computed at

2023-07-24 16:05:14.987657

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: agm005803294).

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 agm005803294
data_agm005803294
_cell_length_a     7.48764
_cell_length_b     7.48764
_cell_length_c     7.48119
_cell_angle_alpha  109.42965
_cell_angle_beta   109.51141
_cell_angle_gamma  109.50749
_cell_volume       322.73866
_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
  As1 As 0.14638 0.65960 0.80598 1.00000
  As2 As 0.85362 0.34040 0.19402 1.00000
  As3 As 0.85493 0.64323 0.49816 1.00000
  As4 As 0.14507 0.35677 0.50184 1.00000
  As5 As 0.79701 0.15112 0.65558 1.00000
  As6 As 0.20299 0.84888 0.34442 1.00000
  As7 As 0.50446 0.85857 0.65558 1.00000
  As8 As 0.49554 0.14143 0.34442 1.00000
  As9 As 0.64615 0.79646 0.14096 1.00000
  As10 As 0.35385 0.20354 0.85904 1.00000
  As11 As 0.65551 0.50519 0.85904 1.00000
  As12 As 0.34449 0.49481 0.14096 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
Get direct link