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NaSrI2Br

Alexandria ALEX

Alex-ID: agm005014475 · Space group: P2_1/m (#11)

Basic Information

Formula
NaSrI2Br
Alex-ID
agm005014475
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
433.39
ų
Cell a
4.6926
Å
Cell b
11.3393
Å
Cell c
8.1448
Å
α angle
89.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrI2Br
Na
2.00 · 20.0%
Sr
2.00 · 20.0%
I
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.6330
eV/atom
Corrected total energy
-31.8937
eV
Raw total energy
-31.8937
eV

Electronic Structure

Indirect band gap
3.7225
eV
Direct band gap
3.7225
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1940_spg11

Decomposition

SrI2 NaI SrBr2

Computed at

2022-07-04 15:35:30.283717

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: agm005014475).

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 agm005014475
data_agm005014475
_cell_length_a     4.69263
_cell_length_b     11.33932
_cell_length_c     8.14480
_cell_angle_alpha  89.78341
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.39199
_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 0.25000 0.00135 0.76693 1.00000
  Na2 Na 0.75000 0.99865 0.23307 1.00000
  Sr1 Sr 0.75000 0.33827 0.59705 1.00000
  Sr2 Sr 0.25000 0.66173 0.40295 1.00000
  I1 I 0.75000 0.16036 0.91084 1.00000
  I2 I 0.25000 0.83964 0.08916 1.00000
  I3 I 0.25000 0.16571 0.42856 1.00000
  I4 I 0.75000 0.83429 0.57144 1.00000
  Br1 Br 0.75000 0.50638 0.29515 1.00000
  Br2 Br 0.25000 0.49362 0.70485 1.00000
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