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SrCa3Si2

Alexandria ALEX

Alex-ID: agm005605675 · Space group: Pmc2_1 (#26)

Basic Information

Formula
SrCa3Si2
Alex-ID
agm005605675
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
348.64
ų
Cell a
4.8803
Å
Cell b
7.8650
Å
Cell c
9.0831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3Si2
Sr
2.00 · 16.7%
Ca
6.00 · 50.0%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.4507
eV/atom
Corrected total energy
-42.4915
eV
Raw total energy
-42.4915
eV

Electronic Structure

Indirect band gap
0.3800
eV
Direct band gap
0.3800
eV
DOS at Fermi level
-0.0889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

SrCaSi Ca2Si

Computed at

2023-08-24 21:42:03.785831

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: agm005605675).

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 agm005605675
data_agm005605675
_cell_length_a     4.88032
_cell_length_b     7.86496
_cell_length_c     9.08309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.64070
_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 0.50000 0.51984 0.57044 1.00000
  Sr2 Sr 0.50000 0.01984 0.42956 1.00000
  Ca1 Ca 0.00000 0.47697 0.92670 1.00000
  Ca2 Ca 0.00000 0.97697 0.07330 1.00000
  Ca3 Ca 0.50000 0.65084 0.17139 1.00000
  Ca4 Ca 0.50000 0.15084 0.82861 1.00000
  Ca5 Ca 0.00000 0.34973 0.31870 1.00000
  Ca6 Ca 0.00000 0.84973 0.68130 1.00000
  Si1 Si 0.50000 0.76187 0.85808 1.00000
  Si2 Si 0.50000 0.26187 0.14192 1.00000
  Si3 Si 0.00000 0.24076 0.64731 1.00000
  Si4 Si 0.00000 0.74076 0.35269 1.00000
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