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Ac6OsPd2I3

Alexandria ALEX

Alex-ID: agm034679137 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6OsPd2I3
Alex-ID
agm034679137
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.11
ų
Cell a
10.9969
Å
Cell b
10.9969
Å
Cell c
10.0789
Å
α angle
67.59
°
β angle
67.59
°
γ angle
23.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6OsPd2I3
Ac
6.00 · 50.0%
Os
1.00 · 8.3%
Pd
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.8908
eV/atom
Corrected total energy
-61.6056
eV
Raw total energy
-61.6056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac6OsPd2I3

Computed at

2024-10-01 20:15:45.859142

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: agm034679137).

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 agm034679137
data_agm034679137
_cell_length_a     10.99693
_cell_length_b     10.99693
_cell_length_c     10.07893
_cell_angle_alpha  67.59010
_cell_angle_beta   67.59010
_cell_angle_gamma  23.30084
_cell_volume       444.11023
_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
  Ac1 Ac 0.35308 0.35308 0.10967 1.00000
  Ac2 Ac 0.67848 0.67848 0.45165 1.00000
  Ac3 Ac 0.64692 0.64692 0.89033 1.00000
  Ac4 Ac 0.00984 0.00984 0.79547 1.00000
  Ac5 Ac 0.99016 0.99016 0.20453 1.00000
  Ac6 Ac 0.32152 0.32152 0.54835 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.83184 0.83184 0.33612 1.00000
  Pd2 Pd 0.16816 0.16816 0.66388 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.83230 0.83230 0.83199 1.00000
  I3 I 0.16770 0.16770 0.16801 1.00000
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