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NaSr(GaCl4)2

Alexandria ALEX

Alex-ID: agm004883641 · Space group: P-3 (#147)

Basic Information

Formula
NaSr(GaCl4)2
Alex-ID
agm004883641
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
392.60
ų
Cell a
6.8920
Å
Cell b
6.8920
Å
Cell c
9.5440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr(GaCl4)2
Na
1.00 · 8.3%
Sr
1.00 · 8.3%
Ga
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2102
eV/atom
Formation energy
-1.7631
eV/atom
Corrected total energy
-40.2547
eV
Raw total energy
-40.2547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0789
eV
DOS at Fermi level
6.2229
Total magnetisation
0.7406
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

Sr(GaCl4)2 NaGaCl3 SrCl2

Computed at

2023-01-01 22:23:13.558206

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: agm004883641).

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 agm004883641
data_agm004883641
_cell_length_a     6.89201
_cell_length_b     6.89201
_cell_length_c     9.54401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       392.60269
_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 0.00000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.22792 1.00000
  Ga2 Ga 0.33333 0.66667 0.77208 1.00000
  Cl1 Cl 0.33333 0.66667 0.00480 1.00000
  Cl2 Cl 0.32712 0.30513 0.29718 1.00000
  Cl3 Cl 0.69487 0.02199 0.29718 1.00000
  Cl4 Cl 0.66667 0.33333 0.99520 1.00000
  Cl5 Cl 0.30513 0.97801 0.70282 1.00000
  Cl6 Cl 0.67288 0.69487 0.70282 1.00000
  Cl7 Cl 0.02199 0.32712 0.70282 1.00000
  Cl8 Cl 0.97801 0.67288 0.29718 1.00000
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