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Ac3InOs

Alexandria ALEX

Alex-ID: agm005793045 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac3InOs
Alex-ID
agm005793045
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.60
ų
Cell a
6.0543
Å
Cell b
7.2845
Å
Cell c
9.9887
Å
α angle
65.33
°
β angle
72.36
°
γ angle
65.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3InOs
Ac
6.00 · 60.0%
In
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-0.1444
eV/atom
Corrected total energy
-54.0931
eV
Raw total energy
-54.0931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
7.4832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5018_spg12

Decomposition

Ac4InOs AcIn Os

Computed at

2023-07-04 09:06:23.833025

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: agm005793045).

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 agm005793045
data_agm005793045
_cell_length_a     6.05429
_cell_length_b     7.28448
_cell_length_c     9.98872
_cell_angle_alpha  65.32557
_cell_angle_beta   72.35873
_cell_angle_gamma  65.44535
_cell_volume       359.59987
_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 0.89733 0.98743 0.21792 1.00000
  Ac2 Ac 0.10267 0.01257 0.78208 1.00000
  Ac3 Ac 0.62905 0.65248 0.08941 1.00000
  Ac4 Ac 0.37095 0.34752 0.91059 1.00000
  Ac5 Ac 0.83979 0.67435 0.64608 1.00000
  Ac6 Ac 0.16021 0.32565 0.35392 1.00000
  In1 In 0.39822 0.74699 0.45658 1.00000
  In2 In 0.60178 0.25301 0.54342 1.00000
  Os1 Os 0.12981 0.66564 0.07474 1.00000
  Os2 Os 0.87019 0.33436 0.92526 1.00000
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