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Ac3Si8Os3

Alexandria ALEX

Alex-ID: agm003375868 · Space group: Immm (#71)

Basic Information

Formula
Ac3Si8Os3
Alex-ID
agm003375868
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
268.53
ų
Cell a
4.1969
Å
Cell b
8.2931
Å
Cell c
8.2931
Å
α angle
80.40
°
β angle
75.34
°
γ angle
75.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Si8Os3
Ac
3.00 · 21.4%
Si
8.00 · 57.1%
Os
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2570
eV/atom
Formation energy
-0.3269
eV/atom
Corrected total energy
-93.9753
eV
Raw total energy
-93.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

AcSi3Os AcSi2 Ac(SiOs)2

Computed at

2022-02-09 00:22:27.657369

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: agm003375868).

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 agm003375868
data_agm003375868
_cell_length_a     4.19686
_cell_length_b     8.29314
_cell_length_c     8.29314
_cell_angle_alpha  80.40318
_cell_angle_beta   75.34301
_cell_angle_gamma  75.34301
_cell_volume       268.53216
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.80397 0.19603 0.19603 1.00000
  Ac3 Ac 0.19603 0.80397 0.80397 1.00000
  Si1 Si 0.61603 0.09151 0.67642 1.00000
  Si2 Si 0.38397 0.90849 0.32358 1.00000
  Si3 Si 0.61603 0.67642 0.09151 1.00000
  Si4 Si 0.38397 0.32358 0.90849 1.00000
  Si5 Si 0.83797 0.82270 0.50137 1.00000
  Si6 Si 0.16203 0.17730 0.49863 1.00000
  Si7 Si 0.83797 0.50137 0.82270 1.00000
  Si8 Si 0.16203 0.49863 0.17730 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.79340 0.20660 1.00000
  Os3 Os 0.00000 0.20660 0.79340 1.00000
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