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NaAsI3

Alexandria ALEX

Alex-ID: agm003714751 · Space group: P2_1/c (#14)

Basic Information

Formula
NaAsI3
Alex-ID
agm003714751
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
889.45
ų
Cell a
5.5351
Å
Cell b
8.8232
Å
Cell c
18.4604
Å
α angle
90.00
°
β angle
99.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAsI3
Na
4.00 · 20.0%
As
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.5393
eV/atom
Corrected total energy
-53.2617
eV
Raw total energy
-53.2617
eV

Electronic Structure

Indirect band gap
2.1098
eV
Direct band gap
2.1362
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6565_spg14

Decomposition

AsI3 As NaI

Computed at

2022-04-16 08:54:10.334006

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: agm003714751).

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 agm003714751
data_agm003714751
_cell_length_a     5.53506
_cell_length_b     8.82319
_cell_length_c     18.46042
_cell_angle_alpha  90.00000
_cell_angle_beta   99.39707
_cell_angle_gamma  90.00000
_cell_volume       889.45133
_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 0.92557 0.67670 0.25626 1.00000
  Na2 Na 0.57443 0.17670 0.24374 1.00000
  Na3 Na 0.07443 0.32330 0.74374 1.00000
  Na4 Na 0.42557 0.82330 0.75626 1.00000
  As1 As 0.36357 0.57863 0.03289 1.00000
  As2 As 0.13643 0.07863 0.46711 1.00000
  As3 As 0.63643 0.42137 0.96711 1.00000
  As4 As 0.86357 0.92137 0.53289 1.00000
  I1 I 0.20539 0.72718 0.58524 1.00000
  I2 I 0.29461 0.22718 0.91476 1.00000
  I3 I 0.79461 0.27282 0.41476 1.00000
  I4 I 0.70539 0.77282 0.08524 1.00000
  I5 I 0.92457 0.98410 0.75962 1.00000
  I6 I 0.57543 0.48410 0.74038 1.00000
  I7 I 0.07543 0.01590 0.24038 1.00000
  I8 I 0.42457 0.51590 0.25962 1.00000
  I9 I 0.66654 0.77408 0.41417 1.00000
  I10 I 0.83346 0.27408 0.08583 1.00000
  I11 I 0.33346 0.22592 0.58583 1.00000
  I12 I 0.16654 0.72592 0.91417 1.00000
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