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Ac6Os2I

Alexandria ALEX

Alex-ID: agm005690416 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Os2I
Alex-ID
agm005690416
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.39
ų
Cell a
4.4067
Å
Cell b
7.2746
Å
Cell c
12.6216
Å
α angle
104.86
°
β angle
90.00
°
γ angle
107.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Os2I
Ac
6.00 · 66.7%
Os
2.00 · 22.2%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.2158
eV/atom
Corrected total energy
-50.6022
eV
Raw total energy
-50.6022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9227
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1027_spg12

Decomposition

Ac4Os Ac6Os2I3 Ac2Os2I

Computed at

2023-07-07 12:07:53.122284

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: agm005690416).

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 agm005690416
data_agm005690416
_cell_length_a     4.40668
_cell_length_b     7.27464
_cell_length_c     12.62165
_cell_angle_alpha  104.85663
_cell_angle_beta   90.00002
_cell_angle_gamma  107.63068
_cell_volume       371.38906
_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 0.03418 0.06837 0.78871 1.00000
  Ac2 Ac 0.67181 0.34363 0.08187 1.00000
  Ac3 Ac 0.32819 0.65637 0.91813 1.00000
  Ac4 Ac 0.70966 0.41932 0.62991 1.00000
  Ac5 Ac 0.29034 0.58068 0.37009 1.00000
  Ac6 Ac 0.96582 0.93163 0.21129 1.00000
  Os1 Os 0.67621 0.35242 0.83768 1.00000
  Os2 Os 0.32379 0.64758 0.16232 1.00000
  I1 I 0.00000 0.00000 0.50000 1.00000
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