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Ca2SiO4

Alexandria ALEX

Alex-ID: agm005257085 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ca2SiO4
Alex-ID
agm005257085
Elements
3
Sites
14
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
200.46
ų
Cell a
5.4989
Å
Cell b
5.4989
Å
Cell c
7.6548
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SiO4
Ca
4.00 · 28.6%
Si
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2316
eV/atom
Formation energy
-3.2482
eV/atom
Corrected total energy
-103.9954
eV
Raw total energy
-98.3770
eV

Electronic Structure

Indirect band gap
3.2296
eV
Direct band gap
3.2296
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_160_spg186

Decomposition

Ca2SiO4

Computed at

2023-05-06 19:12:43.472048

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: agm005257085).

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 agm005257085
data_agm005257085
_cell_length_a     5.49894
_cell_length_b     5.49894
_cell_length_c     7.65481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       200.45757
_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 0.66667 0.33333 0.31443 1.00000
  Ca2 Ca 0.33333 0.66667 0.81443 1.00000
  Ca3 Ca 0.00000 0.00000 0.05820 1.00000
  Ca4 Ca 0.00000 0.00000 0.55820 1.00000
  Si1 Si 0.66667 0.33333 0.83904 1.00000
  Si2 Si 0.33333 0.66667 0.33904 1.00000
  O1 O 0.66667 0.33333 0.05071 1.00000
  O2 O 0.33333 0.66667 0.55071 1.00000
  O3 O 0.83130 0.66260 0.77785 1.00000
  O4 O 0.33740 0.16870 0.77785 1.00000
  O5 O 0.83130 0.16870 0.77785 1.00000
  O6 O 0.16870 0.33740 0.27785 1.00000
  O7 O 0.66260 0.83130 0.27785 1.00000
  O8 O 0.16870 0.83130 0.27785 1.00000
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