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Sr2CaSi2

Alexandria ALEX

Alex-ID: agm002945708 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2CaSi2
Alex-ID
agm002945708
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.74
ų
Cell a
4.8650
Å
Cell b
4.8650
Å
Cell c
7.3877
Å
α angle
70.78
°
β angle
70.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaSi2
Sr
2.00 · 40.0%
Ca
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3477
eV/atom
Formation energy
-0.1105
eV/atom
Corrected total energy
-16.7794
eV
Raw total energy
-16.7794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.5590
Total magnetisation
0.7679
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

SrCaSi SrSi

Computed at

2017-11-05 01:43:42

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: agm002945708).

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 agm002945708
data_agm002945708
_cell_length_a     4.86503
_cell_length_b     4.86503
_cell_length_c     7.38772
_cell_angle_alpha  70.77588
_cell_angle_beta   70.77588
_cell_angle_gamma  90.00000
_cell_volume       154.74235
_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
  Sr1 Sr 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.41157 0.41157 0.17687 1.00000
  Si2 Si 0.58843 0.58843 0.82313 1.00000
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