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Na2SrAgI5

Alexandria ALEX

Alex-ID: agm005160930 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2SrAgI5
Alex-ID
agm005160930
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
731.63
ų
Cell a
4.6312
Å
Cell b
10.8435
Å
Cell c
14.9131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SrAgI5
Na
4.00 · 22.2%
Sr
2.00 · 11.1%
Ag
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.1400
eV/atom
Corrected total energy
-50.3782
eV
Raw total energy
-50.3782
eV

Electronic Structure

Indirect band gap
2.5848
eV
Direct band gap
2.5848
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_292_spg36

Decomposition

NaI SrI2 AgI

Computed at

2023-01-16 11:04:12.601142

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: agm005160930).

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 agm005160930
data_agm005160930
_cell_length_a     4.63117
_cell_length_b     10.84349
_cell_length_c     14.91311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.33026
_cell_volume       731.63281
_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 0.89051 0.78102 0.83250 1.00000
  Na2 Na 0.06737 0.13474 0.64260 1.00000
  Na3 Na 0.10949 0.21898 0.33250 1.00000
  Na4 Na 0.93263 0.86526 0.14260 1.00000
  Sr1 Sr 0.78843 0.57686 0.54190 1.00000
  Sr2 Sr 0.21157 0.42314 0.04190 1.00000
  Ag1 Ag 0.57744 0.15489 0.91729 1.00000
  Ag2 Ag 0.42256 0.84511 0.41729 1.00000
  I1 I 0.36821 0.73643 0.01579 1.00000
  I2 I 0.71152 0.42304 0.88638 1.00000
  I3 I 0.49913 0.99825 0.76555 1.00000
  I4 I 0.30340 0.60680 0.69610 1.00000
  I5 I 0.94444 0.88888 0.52586 1.00000
  I6 I 0.63179 0.26357 0.51579 1.00000
  I7 I 0.28848 0.57696 0.38638 1.00000
  I8 I 0.50087 0.00175 0.26555 1.00000
  I9 I 0.69660 0.39320 0.19610 1.00000
  I10 I 0.05556 0.11112 0.02586 1.00000
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