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Na(Sr3Ga)2

Alexandria ALEX

Alex-ID: agm005702268 · Space group: Immm (#71)

Basic Information

Formula
Na(Sr3Ga)2
Alex-ID
agm005702268
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
753.24
ų
Cell a
9.9588
Å
Cell b
9.9588
Å
Cell c
9.9588
Å
α angle
103.51
°
β angle
110.59
°
γ angle
114.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Sr3Ga)2
Na
2.00 · 11.1%
Sr
12.00 · 66.7%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.1693
eV/atom
Corrected total energy
-38.0766
eV
Raw total energy
-38.0766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.6572
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sr8Ga7 Na Sr

Computed at

2023-07-08 20:32:00.949612

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: agm005702268).

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 agm005702268
data_agm005702268
_cell_length_a     9.95876
_cell_length_b     9.95875
_cell_length_c     9.95875
_cell_angle_alpha  103.50621
_cell_angle_beta   110.59329
_cell_angle_gamma  114.50152
_cell_volume       753.23740
_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 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.52708 0.71354 0.81354 1.00000
  Sr2 Sr 0.47292 0.28646 0.18646 1.00000
  Sr3 Sr 0.09999 0.28646 0.81353 1.00000
  Sr4 Sr 0.90001 0.71354 0.18647 1.00000
  Sr5 Sr 0.79040 0.76385 0.55426 1.00000
  Sr6 Sr 0.20960 0.23615 0.44574 1.00000
  Sr7 Sr 0.20960 0.76385 0.97345 1.00000
  Sr8 Sr 0.79040 0.23615 0.02655 1.00000
  Sr9 Sr 0.68296 0.35686 0.67390 1.00000
  Sr10 Sr 0.31704 0.64314 0.32610 1.00000
  Sr11 Sr 0.31704 0.99095 0.67390 1.00000
  Sr12 Sr 0.68296 0.00905 0.32610 1.00000
  Ga1 Ga 0.50000 0.39178 0.89178 1.00000
  Ga2 Ga 0.50000 0.60822 0.10822 1.00000
  Ga3 Ga 0.65200 0.00000 0.65200 1.00000
  Ga4 Ga 0.34800 1.00000 0.34800 1.00000
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