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Ca2SiO4

Alexandria ALEX

Alex-ID: agm005260084 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ca2SiO4
Alex-ID
agm005260084
Elements
3
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
375.96
ų
Cell a
9.1022
Å
Cell b
9.1022
Å
Cell c
10.0701
Å
α angle
53.73
°
β angle
53.73
°
γ angle
35.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SiO4
Ca
8.00 · 28.6%
Si
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-3.4145
eV/atom
Corrected total energy
-212.6444
eV
Raw total energy
-201.4077
eV

Electronic Structure

Indirect band gap
4.1679
eV
Direct band gap
4.1679
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2527_spg15

Decomposition

Ca2SiO4

Computed at

2023-05-12 05:05:58.884346

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: agm005260084).

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 agm005260084
data_agm005260084
_cell_length_a     9.10218
_cell_length_b     9.10218
_cell_length_c     10.07015
_cell_angle_alpha  53.73117
_cell_angle_beta   53.73117
_cell_angle_gamma  35.06946
_cell_volume       375.96049
_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 0.56811 0.10837 0.73236 1.00000
  Ca2 Ca 0.10837 0.56811 0.23236 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Ca4 Ca 0.86628 0.13372 0.25000 1.00000
  Ca5 Ca 0.89163 0.43189 0.76764 1.00000
  Ca6 Ca 0.00000 0.50000 0.00000 1.00000
  Ca7 Ca 0.13372 0.86628 0.75000 1.00000
  Ca8 Ca 0.43189 0.89163 0.26764 1.00000
  Si1 Si 0.39826 0.81745 0.99761 1.00000
  Si2 Si 0.18255 0.60174 0.50239 1.00000
  Si3 Si 0.81745 0.39826 0.49761 1.00000
  Si4 Si 0.60174 0.18255 0.00239 1.00000
  O1 O 0.19001 0.80275 0.10089 1.00000
  O2 O 0.19725 0.80999 0.39911 1.00000
  O3 O 0.93941 0.72658 0.46121 1.00000
  O4 O 0.27342 0.06059 0.03879 1.00000
  O5 O 0.10999 0.54265 0.71326 1.00000
  O6 O 0.45735 0.89001 0.78674 1.00000
  O7 O 0.69313 0.53727 0.03931 1.00000
  O8 O 0.46273 0.30687 0.46069 1.00000
  O9 O 0.53727 0.69313 0.53931 1.00000
  O10 O 0.30687 0.46273 0.96069 1.00000
  O11 O 0.54265 0.10999 0.21326 1.00000
  O12 O 0.89001 0.45735 0.28674 1.00000
  O13 O 0.72658 0.93941 0.96121 1.00000
  O14 O 0.06059 0.27342 0.53879 1.00000
  O15 O 0.80275 0.19001 0.60089 1.00000
  O16 O 0.80999 0.19725 0.89911 1.00000
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