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Na3LaI6

Alexandria ALEX

Alex-ID: agm005963872 · Space group: R-3 (#148)

Basic Information

Formula
Na3LaI6
Alex-ID
agm005963872
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
881.08
ų
Cell a
9.5887
Å
Cell b
9.5887
Å
Cell c
9.5887
Å
α angle
91.14
°
β angle
91.14
°
γ angle
91.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LaI6
Na
6.00 · 30.0%
La
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-1.3390
eV/atom
Corrected total energy
-63.1509
eV
Raw total energy
-63.1509
eV

Electronic Structure

Indirect band gap
3.0751
eV
Direct band gap
3.0753
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_430_spg148

Decomposition

LaI3 NaI

Computed at

2023-09-18 00:41:58

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: agm005963872).

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 agm005963872
data_agm005963872
_cell_length_a     9.58868
_cell_length_b     9.58868
_cell_length_c     9.58868
_cell_angle_alpha  91.14246
_cell_angle_beta   91.14246
_cell_angle_gamma  91.14246
_cell_volume       881.07641
_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 0.42639 0.91802 0.75426 1.00000
  Na2 Na 0.91802 0.75426 0.42639 1.00000
  Na3 Na 0.24574 0.57361 0.08198 1.00000
  Na4 Na 0.75426 0.42639 0.91802 1.00000
  Na5 Na 0.08198 0.24574 0.57361 1.00000
  Na6 Na 0.57361 0.08198 0.24574 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  I1 I 0.30966 0.92050 0.08874 1.00000
  I2 I 0.07950 0.91126 0.69034 1.00000
  I3 I 0.59273 0.81391 0.45050 1.00000
  I4 I 0.91126 0.69034 0.07950 1.00000
  I5 I 0.45050 0.59273 0.81391 1.00000
  I6 I 0.18609 0.54950 0.40727 1.00000
  I7 I 0.81391 0.45050 0.59273 1.00000
  I8 I 0.54950 0.40727 0.18609 1.00000
  I9 I 0.08874 0.30966 0.92050 1.00000
  I10 I 0.40727 0.18609 0.54950 1.00000
  I11 I 0.92050 0.08874 0.30966 1.00000
  I12 I 0.69034 0.07950 0.91126 1.00000
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