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Ac2Si2Os2C

Alexandria ALEX

Alex-ID: agm004544800 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2Si2Os2C
Alex-ID
agm004544800
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.07
ų
Cell a
4.2142
Å
Cell b
6.1537
Å
Cell c
6.4660
Å
α angle
71.77
°
β angle
70.98
°
γ angle
69.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Si2Os2C
Ac
2.00 · 28.6%
Si
2.00 · 28.6%
Os
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5564
eV/atom
Corrected total energy
-54.6412
eV
Raw total energy
-54.6412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1936
eV
DOS at Fermi level
3.1745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Ac2Si2Os2C

Computed at

2022-06-22 01:14:27.647774

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: agm004544800).

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 agm004544800
data_agm004544800
_cell_length_a     4.21417
_cell_length_b     6.15371
_cell_length_c     6.46595
_cell_angle_alpha  71.76675
_cell_angle_beta   70.98147
_cell_angle_gamma  69.97631
_cell_volume       145.06895
_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 0.56039 0.19067 0.68856 1.00000
  Ac2 Ac 0.43961 0.80933 0.31144 1.00000
  Si1 Si 0.18711 0.37596 0.24983 1.00000
  Si2 Si 0.81289 0.62404 0.75017 1.00000
  Os1 Os 0.19189 0.69912 0.91709 1.00000
  Os2 Os 0.80811 0.30088 0.08291 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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