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Ca6MgSi2

Alexandria ALEX

Alex-ID: agm005695984 · Space group: Immm (#71)

Basic Information

Formula
Ca6MgSi2
Alex-ID
agm005695984
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
555.10
ų
Cell a
8.9815
Å
Cell b
8.9815
Å
Cell c
8.9815
Å
α angle
105.05
°
β angle
112.68
°
γ angle
110.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6MgSi2
Ca
12.00 · 66.7%
Mg
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-53.7274
eV
Raw total energy
-53.7274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
15.4855
Total magnetisation
1.0453
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ca2Si CaMg2 Ca

Computed at

2023-07-08 17:04:18.033126

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: agm005695984).

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 agm005695984
data_agm005695984
_cell_length_a     8.98149
_cell_length_b     8.98149
_cell_length_c     8.98149
_cell_angle_alpha  105.04790
_cell_angle_beta   112.67945
_cell_angle_gamma  110.78109
_cell_volume       555.09506
_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 0.46831 0.28292 0.18539 1.00000
  Ca2 Ca 0.53169 0.71708 0.81461 1.00000
  Ca3 Ca 0.90247 0.71708 0.18539 1.00000
  Ca4 Ca 0.09753 0.28292 0.81461 1.00000
  Ca5 Ca 0.20853 0.75748 0.96602 1.00000
  Ca6 Ca 0.79147 0.24252 0.03398 1.00000
  Ca7 Ca 0.79147 0.75748 0.54895 1.00000
  Ca8 Ca 0.20853 0.24252 0.45105 1.00000
  Ca9 Ca 0.30897 0.98626 0.67728 1.00000
  Ca10 Ca 0.69103 0.01374 0.32272 1.00000
  Ca11 Ca 0.69103 0.36831 0.67728 1.00000
  Ca12 Ca 0.30897 0.63169 0.32272 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38948 0.88948 1.00000
  Si2 Si 0.50000 0.61052 0.11052 1.00000
  Si3 Si 0.36200 0.00000 0.36200 1.00000
  Si4 Si 0.63800 1.00000 0.63800 1.00000
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