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Na4SrCaSi2

Alexandria ALEX

Alex-ID: agm005494886 · Space group: P-4m2 (#115)

Basic Information

Formula
Na4SrCaSi2
Alex-ID
agm005494886
Elements
4
Sites
8
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
209.14
ų
Cell a
5.2815
Å
Cell b
5.2815
Å
Cell c
7.4978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4SrCaSi2
Na
4.00 · 50.0%
Sr
1.00 · 12.5%
Ca
1.00 · 12.5%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1953
eV/atom
Formation energy
-0.0570
eV/atom
Corrected total energy
-20.2701
eV
Raw total energy
-20.2701
eV

Electronic Structure

Indirect band gap
0.1482
eV
Direct band gap
0.2614
eV
DOS at Fermi level
6.3093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

SrSi Na CaSi

Computed at

2023-03-19 02:31:51.018953

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: agm005494886).

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 agm005494886
data_agm005494886
_cell_length_a     5.28147
_cell_length_b     5.28147
_cell_length_c     7.49777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.14245
_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
  Na1 Na 0.50000 0.00000 0.26928 1.00000
  Na2 Na 0.00000 0.50000 0.73072 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.00000 0.73799 1.00000
  Si2 Si 0.00000 0.50000 0.26201 1.00000
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