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CaMg3(SiO3)4

Alexandria ALEX

Alex-ID: agm005271850 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CaMg3(SiO3)4
Alex-ID
agm005271850
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
225.50
ų
Cell a
6.6835
Å
Cell b
6.6835
Å
Cell c
5.3235
Å
α angle
76.95
°
β angle
76.95
°
γ angle
84.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg3(SiO3)4
Ca
1.00 · 5.0%
Mg
3.00 · 15.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-3.2784
eV/atom
Corrected total energy
-153.5442
eV
Raw total energy
-145.1167
eV

Electronic Structure

Indirect band gap
4.7242
eV
Direct band gap
4.7242
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_33_spg1

Decomposition

CaMg(SiO3)2 Mg2SiO4 SiO2

Computed at

2023-05-08 07:32:49.083521

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: agm005271850).

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 agm005271850
data_agm005271850
_cell_length_a     6.68351
_cell_length_b     6.68351
_cell_length_c     5.32352
_cell_angle_alpha  76.95389
_cell_angle_beta   76.95389
_cell_angle_gamma  84.90759
_cell_volume       225.50146
_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 0.70192 0.29808 0.50000 1.00000
  Mg1 Mg 0.09293 0.90707 0.50000 1.00000
  Mg2 Mg 0.90198 0.09802 0.00000 1.00000
  Mg3 Mg 0.25089 0.74911 0.00000 1.00000
  Si1 Si 0.61683 0.79702 0.50093 1.00000
  Si2 Si 0.20298 0.38317 0.49907 1.00000
  Si3 Si 0.38249 0.19589 0.00727 1.00000
  Si4 Si 0.80411 0.61751 0.99273 1.00000
  O1 O 0.79036 0.97014 0.39781 1.00000
  O2 O 0.02986 0.20964 0.60219 1.00000
  O3 O 0.20438 0.02612 0.10508 1.00000
  O4 O 0.97388 0.79562 0.89492 1.00000
  O5 O 0.38011 0.86389 0.61154 1.00000
  O6 O 0.13611 0.61989 0.38846 1.00000
  O7 O 0.61391 0.10901 0.92370 1.00000
  O8 O 0.89099 0.38609 0.07630 1.00000
  O9 O 0.63527 0.66207 0.26475 1.00000
  O10 O 0.33793 0.36473 0.73525 1.00000
  O11 O 0.37657 0.32350 0.24292 1.00000
  O12 O 0.67650 0.62343 0.75708 1.00000
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