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Na3YI6

Alexandria ALEX

Alex-ID: agm005962848 · Space group: R-3 (#148)

Basic Information

Formula
Na3YI6
Alex-ID
agm005962848
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
840.79
ų
Cell a
9.4396
Å
Cell b
9.4396
Å
Cell c
9.4396
Å
α angle
90.92
°
β angle
90.92
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3YI6
Na
6.00 · 30.0%
Y
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.2978
eV/atom
Corrected total energy
-65.3985
eV
Raw total energy
-65.3985
eV

Electronic Structure

Indirect band gap
3.2829
eV
Direct band gap
3.3030
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

YI3 NaI

Computed at

2023-09-18 02:13:29

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: agm005962848).

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 agm005962848
data_agm005962848
_cell_length_a     9.43956
_cell_length_b     9.43956
_cell_length_c     9.43956
_cell_angle_alpha  90.92099
_cell_angle_beta   90.92099
_cell_angle_gamma  90.92100
_cell_volume       840.78516
_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 0.42492 0.91507 0.75514 1.00000
  Na2 Na 0.91507 0.75514 0.42492 1.00000
  Na3 Na 0.24486 0.57508 0.08493 1.00000
  Na4 Na 0.75514 0.42492 0.91507 1.00000
  Na5 Na 0.08493 0.24486 0.57508 1.00000
  Na6 Na 0.57508 0.08493 0.24486 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  I1 I 0.30229 0.92583 0.08734 1.00000
  I2 I 0.07417 0.91266 0.69771 1.00000
  I3 I 0.58379 0.80701 0.44913 1.00000
  I4 I 0.91266 0.69771 0.07417 1.00000
  I5 I 0.44913 0.58379 0.80701 1.00000
  I6 I 0.19299 0.55087 0.41621 1.00000
  I7 I 0.80701 0.44913 0.58379 1.00000
  I8 I 0.55087 0.41621 0.19299 1.00000
  I9 I 0.08734 0.30229 0.92583 1.00000
  I10 I 0.41621 0.19299 0.55087 1.00000
  I11 I 0.92583 0.08734 0.30229 1.00000
  I12 I 0.69771 0.07417 0.91266 1.00000
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