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CaCoSi2O7

Alexandria ALEX

Alex-ID: agm005284247 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
CaCoSi2O7
Alex-ID
agm005284247
Elements
4
Sites
22
Space group
P2 (#3)
Crystal system
monoclinic
Volume
333.13
ų
Cell a
5.2615
Å
Cell b
7.9430
Å
Cell c
7.9715
Å
α angle
89.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCoSi2O7
Ca
2.00 · 9.1%
Co
2.00 · 9.1%
Si
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
-2.5960
eV/atom
Corrected total energy
-166.4712
eV
Raw total energy
-152.8912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
8.5846
Total magnetisation
10.0993
μB

Additional Information

Prototype ID

ABC2D7_143_spg35

Decomposition

CaSiO3 CaO10 Co3O4 SiO2

Computed at

2023-05-09 05:37:17.621808

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: agm005284247).

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 agm005284247
data_agm005284247
_cell_length_a     5.26147
_cell_length_b     7.94302
_cell_length_c     7.97152
_cell_angle_alpha  89.47467
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.13141
_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 0.51833 0.83493 0.82731 1.00000
  Ca2 Ca 0.51833 0.16507 0.17269 1.00000
  Co1 Co 0.99252 0.50000 0.00000 1.00000
  Co2 Co 0.98314 0.00000 0.50000 1.00000
  Si1 Si 0.06479 0.13136 0.86575 1.00000
  Si2 Si 0.94474 0.35791 0.35809 1.00000
  Si3 Si 0.94474 0.64209 0.64191 1.00000
  Si4 Si 0.06479 0.86864 0.13425 1.00000
  O1 O 0.16508 0.31721 0.91814 1.00000
  O2 O 0.16508 0.68279 0.08186 1.00000
  O3 O 0.80084 0.59037 0.82190 1.00000
  O4 O 0.80084 0.40963 0.17810 1.00000
  O5 O 0.16903 0.07198 0.68392 1.00000
  O6 O 0.79510 0.18074 0.41145 1.00000
  O7 O 0.79510 0.81926 0.58855 1.00000
  O8 O 0.16903 0.92802 0.31608 1.00000
  O9 O 0.75715 0.09923 0.89981 1.00000
  O10 O 0.23813 0.32402 0.31086 1.00000
  O11 O 0.89898 0.50000 0.50000 1.00000
  O12 O 0.21871 0.00000 0.00000 1.00000
  O13 O 0.23813 0.67598 0.68914 1.00000
  O14 O 0.75715 0.90077 0.10019 1.00000
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