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CaSi2Os

Alexandria ALEX

Alex-ID: agm002019828 · Space group: Amm2 (#38)

Basic Information

Formula
CaSi2Os
Alex-ID
agm002019828
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
148.31
ų
Cell a
3.3639
Å
Cell b
6.1005
Å
Cell c
7.2272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSi2Os
Ca
2.00 · 25.0%
Si
4.00 · 50.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4764
eV/atom
Formation energy
-0.0664
eV/atom
Corrected total energy
-48.6866
eV
Raw total energy
-48.6866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
4.2931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5660_spg38

Decomposition

Ca2Si5Os3 CaSi

Computed at

2021-11-13 07:03:31.280050

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: agm002019828).

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 agm002019828
data_agm002019828
_cell_length_a     3.36386
_cell_length_b     6.10046
_cell_length_c     7.22721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.31026
_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
  Ca1 Ca 0.50000 0.00000 0.42555 1.00000
  Ca2 Ca 0.50000 0.50000 0.92555 1.00000
  Si1 Si 0.00000 0.31185 0.62071 1.00000
  Si2 Si 0.00000 0.68815 0.62071 1.00000
  Si3 Si 0.00000 0.81185 0.12071 1.00000
  Si4 Si 0.00000 0.18815 0.12071 1.00000
  Os1 Os 0.00000 0.00000 0.81752 1.00000
  Os2 Os 0.00000 0.50000 0.31752 1.00000
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