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NaSr7

Alexandria ALEX

Alex-ID: agm015378909 · Space group: Pmmm (#47)

Basic Information

Formula
NaSr7
Alex-ID
agm015378909
Elements
2
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
419.67
ų
Cell a
4.6204
Å
Cell b
9.4252
Å
Cell c
9.6369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr7
Na
1.00 · 12.5%
Sr
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-12.9753
eV
Raw total energy
-12.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7975
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB7_8_spg123

Decomposition

Sr Na

Computed at

2025-07-01 06:11:58

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: agm015378909).

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 agm015378909
data_agm015378909
_cell_length_a     4.62040
_cell_length_b     9.42518
_cell_length_c     9.63691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.66846
_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 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Sr4 Sr 0.50000 0.26035 0.23813 1.00000
  Sr5 Sr 0.50000 0.73965 0.76187 1.00000
  Sr6 Sr 0.50000 0.73965 0.23813 1.00000
  Sr7 Sr 0.50000 0.26035 0.76187 1.00000
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