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NaAuI5

Alexandria ALEX

Alex-ID: agm003760366 · Space group: C2/c (#15)

Basic Information

Formula
NaAuI5
Alex-ID
agm003760366
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
764.99
ų
Cell a
8.9275
Å
Cell b
8.9275
Å
Cell c
11.4292
Å
α angle
66.41
°
β angle
66.41
°
γ angle
81.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAuI5
Na
2.00 · 14.3%
Au
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.3262
eV/atom
Corrected total energy
-29.2602
eV
Raw total energy
-29.2602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_509_spg15

Decomposition

NaAuI4 I

Computed at

2022-04-19 18:59:16.107979

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: agm003760366).

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 agm003760366
data_agm003760366
_cell_length_a     8.92753
_cell_length_b     8.92753
_cell_length_c     11.42916
_cell_angle_alpha  66.40812
_cell_angle_beta   66.40812
_cell_angle_gamma  81.06484
_cell_volume       764.99496
_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 0.72379 0.27621 0.25000 1.00000
  Na2 Na 0.27621 0.72379 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  I1 I 0.67947 0.95244 0.11625 1.00000
  I2 I 0.33593 0.55968 0.53349 1.00000
  I3 I 0.95244 0.67947 0.61625 1.00000
  I4 I 0.99017 0.00983 0.25000 1.00000
  I5 I 0.44032 0.66407 0.96651 1.00000
  I6 I 0.55968 0.33593 0.03349 1.00000
  I7 I 0.00983 0.99017 0.75000 1.00000
  I8 I 0.04756 0.32053 0.38375 1.00000
  I9 I 0.66407 0.44032 0.46651 1.00000
  I10 I 0.32053 0.04756 0.88375 1.00000
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