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Ac8Ni(OsI)3

Alexandria ALEX

Alex-ID: agm004701331 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Ni(OsI)3
Alex-ID
agm004701331
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
576.04
ų
Cell a
8.7394
Å
Cell b
8.7387
Å
Cell c
10.0671
Å
α angle
115.74
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ni(OsI)3
Ac
8.00 · 53.3%
Ni
1.00 · 6.7%
Os
3.00 · 20.0%
I
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.5020
eV/atom
Corrected total energy
-84.5203
eV
Raw total energy
-84.5203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Ac6Os2I3 Ac6Ni2OsI3 Ac2Os2I Ac4Os

Computed at

2023-02-09 04:55:35.934611

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: agm004701331).

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 agm004701331
data_agm004701331
_cell_length_a     8.73937
_cell_length_b     8.73869
_cell_length_c     10.06713
_cell_angle_alpha  115.73918
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00256
_cell_volume       576.04390
_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 0.27176 0.54353 0.31595 1.00000
  Ac2 Ac 0.72824 0.45647 0.68405 1.00000
  Ac3 Ac 0.77199 0.54398 0.32188 1.00000
  Ac4 Ac 0.22801 0.45602 0.67812 1.00000
  Ac5 Ac 0.77196 0.04969 0.32222 1.00000
  Ac6 Ac 0.22804 0.95031 0.67778 1.00000
  Ac7 Ac 0.27774 0.04969 0.32222 1.00000
  Ac8 Ac 0.72226 0.95031 0.67778 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.50000 0.00000 1.00000
  I3 I 0.50000 0.50000 0.00000 1.00000
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