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CaMg(SiO)2

Alexandria ALEX

Alex-ID: agm005259806 · Space group: C2/c (#15)

Basic Information

Formula
CaMg(SiO)2
Alex-ID
agm005259806
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
200.24
ų
Cell a
6.4402
Å
Cell b
6.4402
Å
Cell c
4.9579
Å
α angle
80.74
°
β angle
80.74
°
γ angle
87.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg(SiO)2
Ca
2.00 · 16.7%
Mg
2.00 · 16.7%
Si
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4751
eV/atom
Formation energy
-1.6554
eV/atom
Corrected total energy
-68.5834
eV
Raw total energy
-65.7742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1404
eV
DOS at Fermi level
2.7905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_204_spg15

Decomposition

Ca2SiO4 CaSi2 MgO Si

Computed at

2023-05-05 07:25:16.521511

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: agm005259806).

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 agm005259806
data_agm005259806
_cell_length_a     6.44019
_cell_length_b     6.44019
_cell_length_c     4.95790
_cell_angle_alpha  80.73935
_cell_angle_beta   80.73935
_cell_angle_gamma  87.08254
_cell_volume       200.24257
_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 0.30614 0.69386 0.75000 1.00000
  Ca2 Ca 0.69386 0.30614 0.25000 1.00000
  Mg1 Mg 0.08372 0.91628 0.25000 1.00000
  Mg2 Mg 0.91628 0.08372 0.75000 1.00000
  Si1 Si 0.39419 0.21791 0.78969 1.00000
  Si2 Si 0.60581 0.78209 0.21031 1.00000
  Si3 Si 0.21791 0.39419 0.28969 1.00000
  Si4 Si 0.78209 0.60581 0.71031 1.00000
  O1 O 0.03068 0.20825 0.36315 1.00000
  O2 O 0.79175 0.96932 0.13685 1.00000
  O3 O 0.20825 0.03068 0.86315 1.00000
  O4 O 0.96932 0.79175 0.63685 1.00000
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