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Ac6Ni2OsCl3

Alexandria ALEX

Alex-ID: agm044189608 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6Ni2OsCl3
Alex-ID
agm044189608
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.79
ų
Cell a
7.4319
Å
Cell b
7.4319
Å
Cell c
8.3581
Å
α angle
81.48
°
β angle
81.48
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ni2OsCl3
Ac
6.00 · 50.0%
Ni
2.00 · 16.7%
Os
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0895
eV/atom
Corrected total energy
-64.2843
eV
Raw total energy
-64.2843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ac6Ni2OsCl3

Computed at

2024-09-26 01:11:03.914001

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: agm044189608).

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 agm044189608
data_agm044189608
_cell_length_a     7.43194
_cell_length_b     7.43194
_cell_length_c     8.35813
_cell_angle_alpha  81.47839
_cell_angle_beta   81.47839
_cell_angle_gamma  120.01073
_cell_volume       381.79272
_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 0.60302 0.93268 0.20164 1.00000
  Ac2 Ac 0.73766 0.73766 0.79799 1.00000
  Ac3 Ac 0.39698 0.06732 0.79836 1.00000
  Ac4 Ac 0.93268 0.60302 0.20164 1.00000
  Ac5 Ac 0.26234 0.26234 0.20201 1.00000
  Ac6 Ac 0.06732 0.39698 0.79836 1.00000
  Ni1 Ni 0.66679 0.33321 0.00000 1.00000
  Ni2 Ni 0.33321 0.66679 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.83620 0.16380 0.50000 1.00000
  Cl2 Cl 0.16380 0.83620 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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