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Ac7OsI12

Alexandria ALEX

Alex-ID: agm005779577 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac7OsI12
Alex-ID
agm005779577
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,006.72
ų
Cell a
12.2051
Å
Cell b
10.5733
Å
Cell c
10.5733
Å
α angle
106.14
°
β angle
112.63
°
γ angle
112.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7OsI12
Ac
7.00 · 35.0%
Os
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.2902
eV/atom
Corrected total energy
-84.3946
eV
Raw total energy
-84.3946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9518
Total magnetisation
0.7266
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ac3OsI3 Ac AcI3

Computed at

2023-07-15 19:56:48.167853

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: agm005779577).

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 agm005779577
data_agm005779577
_cell_length_a     12.20509
_cell_length_b     10.57333
_cell_length_c     10.57333
_cell_angle_alpha  106.13616
_cell_angle_beta   112.62985
_cell_angle_gamma  112.62984
_cell_volume       1006.71804
_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 0.09821 0.80118 0.08315 1.00000
  Ac2 Ac 0.98494 0.08315 0.28198 1.00000
  Ac3 Ac 0.70297 0.71802 0.80118 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.29703 0.28198 0.19882 1.00000
  Ac6 Ac 0.01506 0.91685 0.71802 1.00000
  Ac7 Ac 0.90179 0.19882 0.91685 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  I1 I 0.22020 0.54914 0.15201 1.00000
  I2 I 0.93181 0.15201 0.60287 1.00000
  I3 I 0.62264 0.78720 0.08448 1.00000
  I4 I 0.46184 0.08448 0.29728 1.00000
  I5 I 0.32894 0.39713 0.54914 1.00000
  I6 I 0.16456 0.70272 0.78720 1.00000
  I7 I 0.83544 0.29728 0.21280 1.00000
  I8 I 0.67106 0.60287 0.45086 1.00000
  I9 I 0.53816 0.91552 0.70272 1.00000
  I10 I 0.37736 0.21280 0.91552 1.00000
  I11 I 0.06819 0.84799 0.39713 1.00000
  I12 I 0.77980 0.45086 0.84799 1.00000
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