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Co6SiO8

Alexandria ALEX

Alex-ID: agm072553172 · Space group: P1 (#1)

Basic Information

Formula
Co6SiO8
Alex-ID
agm072553172
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.45
ų
Cell a
5.7555
Å
Cell b
5.8858
Å
Cell c
6.3415
Å
α angle
89.19
°
β angle
101.27
°
γ angle
114.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6SiO8
Co
6.00 · 40.0%
Si
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-1.5885
eV/atom
Corrected total energy
-111.6586
eV
Raw total energy
-94.7963
eV

Electronic Structure

Indirect band gap
1.4255
eV
Direct band gap
1.6771
eV
DOS at Fermi level
0.0000
Total magnetisation
17.9955
μB

Additional Information

Prototype ID

AB6C8_1101_spg1

Decomposition

Co2SiO4 CoO

Computed at

2024-10-07 01:10:23.619972

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: agm072553172).

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 agm072553172
data_agm072553172
_cell_length_a     5.75553
_cell_length_b     5.88578
_cell_length_c     6.34152
_cell_angle_alpha  89.18731
_cell_angle_beta   101.26717
_cell_angle_gamma  114.32766
_cell_volume       191.44658
_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
  Co1 Co 0.52680 0.84943 0.65100 1.00000
  Co2 Co 0.95209 0.75641 0.33112 1.00000
  Co3 Co 0.61240 0.40268 0.85631 1.00000
  Co4 Co 0.53665 0.17648 0.32664 1.00000
  Co5 Co 0.01763 0.28387 0.54689 1.00000
  Co6 Co 0.41939 0.67082 0.18579 1.00000
  Si1 Si 0.12649 0.91879 0.89630 1.00000
  O1 O 0.81574 0.75524 0.79772 1.00000
  O2 O 0.17910 0.99674 0.15688 1.00000
  O3 O 0.68921 0.23129 0.64224 1.00000
  O4 O 0.30542 0.75973 0.88580 1.00000
  O5 O 0.74079 0.94995 0.36537 1.00000
  O6 O 0.21316 0.60407 0.42522 1.00000
  O7 O 0.63379 0.47258 0.16753 1.00000
  O8 O 0.23134 0.17192 0.76515 1.00000
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