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NaSr4Ga

Alexandria ALEX

Alex-ID: agm005807277 · Space group: C2/c (#15)

Basic Information

Formula
NaSr4Ga
Alex-ID
agm005807277
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
534.53
ų
Cell a
7.2991
Å
Cell b
9.1209
Å
Cell c
9.1209
Å
α angle
111.26
°
β angle
100.68
°
γ angle
100.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr4Ga
Na
2.00 · 16.7%
Sr
8.00 · 66.7%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.1134
eV/atom
Corrected total energy
-23.5740
eV
Raw total energy
-23.5740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
10.5355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Sr8Ga7 Na Sr

Computed at

2023-07-30 17:43:08.049977

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: agm005807277).

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 agm005807277
data_agm005807277
_cell_length_a     7.29905
_cell_length_b     9.12087
_cell_length_c     9.12087
_cell_angle_alpha  111.26216
_cell_angle_beta   100.67765
_cell_angle_gamma  100.67763
_cell_volume       534.53028
_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 0.62277 0.37723 1.00000
  Na2 Na 0.25000 0.37723 0.62277 1.00000
  Sr1 Sr 0.87693 0.64574 0.81024 1.00000
  Sr2 Sr 0.05344 0.93585 0.27055 1.00000
  Sr3 Sr 0.62307 0.18976 0.35426 1.00000
  Sr4 Sr 0.44656 0.72945 0.06415 1.00000
  Sr5 Sr 0.55344 0.27055 0.93585 1.00000
  Sr6 Sr 0.37693 0.81024 0.64574 1.00000
  Sr7 Sr 0.94656 0.06415 0.72945 1.00000
  Sr8 Sr 0.12307 0.35426 0.18976 1.00000
  Ga1 Ga 0.25000 0.00206 0.99794 1.00000
  Ga2 Ga 0.75000 0.99794 0.00206 1.00000
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