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NaSrGa

Alexandria ALEX

Alex-ID: agm003609934 · Space group: Cmcm (#63)

Basic Information

Formula
NaSrGa
Alex-ID
agm003609934
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
205.62
ų
Cell a
4.4135
Å
Cell b
4.6609
Å
Cell c
10.2491
Å
α angle
102.77
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrGa
Na
2.00 · 33.3%
Sr
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.2499
eV/atom
Corrected total energy
-13.5750
eV
Raw total energy
-13.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
4.0870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Sr8Ga7 SrGa2 Na

Computed at

2022-03-07 23:25:23.913126

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: agm003609934).

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 agm003609934
data_agm003609934
_cell_length_a     4.41347
_cell_length_b     4.66088
_cell_length_c     10.24909
_cell_angle_alpha  102.76789
_cell_angle_beta   89.98432
_cell_angle_gamma  89.99846
_cell_volume       205.61736
_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 0.63607 0.83102 0.50935 1.00000
  Na2 Na 0.13587 0.23379 0.31563 1.00000
  Sr1 Sr 0.63659 0.61678 0.08420 1.00000
  Sr2 Sr 0.13699 0.44815 0.74071 1.00000
  Ga1 Ga 0.13611 0.06694 0.98083 1.00000
  Ga2 Ga 0.63615 0.99796 0.84391 1.00000
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