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Na2Sr2I7

Alexandria ALEX

Alex-ID: agm008286014 · Space group: Imm2 (#44)

Basic Information

Formula
Na2Sr2I7
Alex-ID
agm008286014
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
429.18
ų
Cell a
10.4581
Å
Cell b
10.4581
Å
Cell c
10.4581
Å
α angle
154.43
°
β angle
118.69
°
γ angle
67.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr2I7
Na
2.00 · 18.2%
Sr
2.00 · 18.2%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-1.2673
eV/atom
Corrected total energy
-30.8084
eV
Raw total energy
-30.8084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.0488
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

SrI2 I NaI

Computed at

2024-03-07 04:22:41.419809

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: agm008286014).

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 agm008286014
data_agm008286014
_cell_length_a     10.45810
_cell_length_b     10.45810
_cell_length_c     10.45810
_cell_angle_alpha  154.42850
_cell_angle_beta   118.68608
_cell_angle_gamma  67.53880
_cell_volume       429.18194
_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 0.14646 0.74070 0.40576 1.00000
  Na2 Na 0.66506 0.25930 0.40576 1.00000
  Sr1 Sr 0.22539 0.00000 0.22539 1.00000
  Sr2 Sr 0.66544 0.50000 0.16544 1.00000
  I1 I 0.91826 0.81804 0.10022 1.00000
  I2 I 0.59731 0.87071 0.72660 1.00000
  I3 I 0.00143 0.50000 0.50143 1.00000
  I4 I 0.50440 0.61004 0.89436 1.00000
  I5 I 0.28432 0.38996 0.89436 1.00000
  I6 I 0.28218 0.18196 0.10022 1.00000
  I7 I 0.85588 0.12929 0.72660 1.00000
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