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CaMg2(SiIr)2

Alexandria ALEX

Alex-ID: agm024024005 · Space group: R-3m (#166)

Basic Information

Formula
CaMg2(SiIr)2
Alex-ID
agm024024005
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.92
ų
Cell a
9.4691
Å
Cell b
9.4691
Å
Cell c
9.4691
Å
α angle
24.95
°
β angle
24.95
°
γ angle
24.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg2(SiIr)2
Ca
1.00 · 14.3%
Mg
2.00 · 28.6%
Si
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.6107
eV/atom
Corrected total energy
-38.0340
eV
Raw total energy
-38.0340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Ca3(SiIr)2 Ca3(SiIr)4 Mg2SiIr

Computed at

2025-04-18 12:30:49

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: agm024024005).

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 agm024024005
data_agm024024005
_cell_length_a     9.46913
_cell_length_b     9.46913
_cell_length_c     9.46913
_cell_angle_alpha  24.95173
_cell_angle_beta   24.95173
_cell_angle_gamma  24.95173
_cell_volume       132.92034
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.86176 0.86176 0.86176 1.00000
  Mg2 Mg 0.13824 0.13824 0.13824 1.00000
  Si1 Si 0.41110 0.41110 0.41110 1.00000
  Si2 Si 0.58890 0.58890 0.58890 1.00000
  Ir1 Ir 0.24544 0.24544 0.24544 1.00000
  Ir2 Ir 0.75456 0.75456 0.75456 1.00000
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