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Ac6In2Os

Alexandria ALEX

Alex-ID: agm005691927 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac6In2Os
Alex-ID
agm005691927
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
698.35
ų
Cell a
7.2573
Å
Cell b
9.2232
Å
Cell c
10.5857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6In2Os
Ac
12.00 · 66.7%
In
4.00 · 22.2%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.1686
eV/atom
Corrected total energy
-85.8749
eV
Raw total energy
-85.8749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
21.5938
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_912_spg14

Decomposition

Ac5In3 Ac4InOs Ac

Computed at

2023-07-08 04:52:51.783309

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: agm005691927).

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 agm005691927
data_agm005691927
_cell_length_a     7.25726
_cell_length_b     9.22322
_cell_length_c     10.58573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.73967
_cell_volume       698.34566
_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 0.13342 0.81286 0.03516 1.00000
  Ac2 Ac 0.13155 0.43729 0.25410 1.00000
  Ac3 Ac 0.16108 0.03577 0.36377 1.00000
  Ac4 Ac 0.33892 0.46423 0.86377 1.00000
  Ac5 Ac 0.36845 0.06271 0.75410 1.00000
  Ac6 Ac 0.36658 0.68714 0.53516 1.00000
  Ac7 Ac 0.86658 0.18714 0.96484 1.00000
  Ac8 Ac 0.86845 0.56271 0.74590 1.00000
  Ac9 Ac 0.83892 0.96423 0.63623 1.00000
  Ac10 Ac 0.66108 0.53577 0.13623 1.00000
  Ac11 Ac 0.63155 0.93729 0.24590 1.00000
  Ac12 Ac 0.63342 0.31286 0.46484 1.00000
  In1 In 0.11274 0.31707 0.58755 1.00000
  In2 In 0.38726 0.18293 0.08755 1.00000
  In3 In 0.61274 0.81707 0.91245 1.00000
  In4 In 0.88726 0.68293 0.41245 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
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