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Na2SrGeCl6

Alexandria ALEX

Alex-ID: agm004947423 · Space group: R3 (#146)

Basic Information

Formula
Na2SrGeCl6
Alex-ID
agm004947423
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
279.16
ų
Cell a
7.1262
Å
Cell b
7.1262
Å
Cell c
7.5649
Å
α angle
61.90
°
β angle
61.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SrGeCl6
Na
2.00 · 20.0%
Sr
1.00 · 10.0%
Ge
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-2.0359
eV/atom
Corrected total energy
-36.8273
eV
Raw total energy
-36.8273
eV

Electronic Structure

Indirect band gap
4.1098
eV
Direct band gap
4.1098
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

NaGeCl3 NaCl SrCl2

Computed at

2022-07-27 04:34:39.693832

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: agm004947423).

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 agm004947423
data_agm004947423
_cell_length_a     7.12624
_cell_length_b     7.12618
_cell_length_c     7.56486
_cell_angle_alpha  61.89587
_cell_angle_beta   61.89616
_cell_angle_gamma  59.99634
_cell_volume       279.16394
_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 0.52214 0.52213 0.43361 1.00000
  Na2 Na 0.01524 0.01526 0.95423 1.00000
  Sr1 Sr 0.81589 0.81589 0.55232 1.00000
  Ge1 Ge 0.32248 0.32248 0.03254 1.00000
  Cl1 Cl 0.59870 0.22039 0.24934 1.00000
  Cl2 Cl 0.22039 0.93157 0.24933 1.00000
  Cl3 Cl 0.93158 0.59869 0.24934 1.00000
  Cl4 Cl 0.40765 0.70409 0.76482 1.00000
  Cl5 Cl 0.70409 0.12343 0.76483 1.00000
  Cl6 Cl 0.12343 0.40766 0.76484 1.00000
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