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Ca4(Si3Os)3

Alexandria ALEX

Alex-ID: agm008337067 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ca4(Si3Os)3
Alex-ID
agm008337067
Elements
3
Sites
16
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
300.05
ų
Cell a
3.9862
Å
Cell b
4.3336
Å
Cell c
17.3698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4(Si3Os)3
Ca
4.00 · 25.0%
Si
9.00 · 56.3%
Os
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.4086
eV/atom
Corrected total energy
-97.0415
eV
Raw total energy
-97.0415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
7.6861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_46_spg25

Decomposition

Ca2Si5Os3 Si2Os CaSi

Computed at

2024-03-08 01:24:04.593425

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: agm008337067).

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 agm008337067
data_agm008337067
_cell_length_a     3.98620
_cell_length_b     4.33356
_cell_length_c     17.36981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.05326
_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 0.00000 0.00000 0.40063 1.00000
  Ca2 Ca 0.00000 0.50000 0.89466 1.00000
  Ca3 Ca 0.50000 0.50000 0.11358 1.00000
  Ca4 Ca 0.50000 0.00000 0.60665 1.00000
  Si1 Si 0.00000 0.00000 0.03464 1.00000
  Si2 Si 0.00000 0.50000 0.53943 1.00000
  Si3 Si 0.50000 0.50000 0.45825 1.00000
  Si4 Si 0.50000 0.00000 0.95979 1.00000
  Si5 Si 0.00000 0.50000 0.24861 1.00000
  Si6 Si 0.00000 0.00000 0.74646 1.00000
  Si7 Si 0.50000 0.00000 0.25675 1.00000
  Si8 Si 0.50000 0.50000 0.75274 1.00000
  Si9 Si 0.00000 0.00000 0.16904 1.00000
  Os1 Os 0.00000 0.50000 0.67605 1.00000
  Os2 Os 0.50000 0.50000 0.31889 1.00000
  Os3 Os 0.50000 0.00000 0.82382 1.00000
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