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NaSrSi2

Alexandria ALEX

Alex-ID: agm003628131 · Space group: Pnma (#62)

Basic Information

Formula
NaSrSi2
Alex-ID
agm003628131
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
413.08
ų
Cell a
4.6669
Å
Cell b
6.9910
Å
Cell c
12.6610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrSi2
Na
4.00 · 25.0%
Sr
4.00 · 25.0%
Si
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.2590
eV/atom
Corrected total energy
-59.5631
eV
Raw total energy
-59.5631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_588_spg62

Decomposition

SrSi2 Na

Computed at

2022-04-14 16:23:10.086364

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: agm003628131).

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 agm003628131
data_agm003628131
_cell_length_a     4.66691
_cell_length_b     6.99096
_cell_length_c     12.66101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.08034
_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 0.75000 0.34912 0.04733 1.00000
  Na2 Na 0.25000 0.65088 0.95267 1.00000
  Na3 Na 0.75000 0.84912 0.45267 1.00000
  Na4 Na 0.25000 0.15088 0.54733 1.00000
  Sr1 Sr 0.75000 0.35396 0.33995 1.00000
  Sr2 Sr 0.25000 0.64604 0.66005 1.00000
  Sr3 Sr 0.75000 0.85396 0.16005 1.00000
  Sr4 Sr 0.25000 0.14604 0.83995 1.00000
  Si1 Si 0.25000 0.02253 0.32480 1.00000
  Si2 Si 0.75000 0.97747 0.67520 1.00000
  Si3 Si 0.25000 0.52253 0.17520 1.00000
  Si4 Si 0.75000 0.47747 0.82480 1.00000
  Si5 Si 0.25000 0.18293 0.15913 1.00000
  Si6 Si 0.75000 0.81707 0.84087 1.00000
  Si7 Si 0.25000 0.68293 0.34087 1.00000
  Si8 Si 0.75000 0.31707 0.65913 1.00000
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