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NaLaI4

Alexandria ALEX

Alex-ID: agm003736688 · Space group: P2_1/m (#11)

Basic Information

Formula
NaLaI4
Alex-ID
agm003736688
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
571.87
ų
Cell a
6.3977
Å
Cell b
9.3553
Å
Cell c
10.1696
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLaI4
Na
2.00 · 16.7%
La
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-1.3902
eV/atom
Corrected total energy
-41.5760
eV
Raw total energy
-41.5760
eV

Electronic Structure

Indirect band gap
2.4209
eV
Direct band gap
2.4656
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1148_spg63

Decomposition

LaI3 NaI

Computed at

2022-04-18 17:33:46.841827

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: agm003736688).

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 agm003736688
data_agm003736688
_cell_length_a     6.39771
_cell_length_b     9.35533
_cell_length_c     10.16963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.02746
_cell_volume       571.87228
_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 0.75765 0.00239 0.75000 1.00000
  Na2 Na 0.24235 0.99761 0.25000 1.00000
  La1 La 0.05260 0.60110 0.75000 1.00000
  La2 La 0.94740 0.39890 0.25000 1.00000
  I1 I 0.56544 0.62674 0.75000 1.00000
  I2 I 0.43456 0.37326 0.25000 1.00000
  I3 I 0.23939 0.96586 0.75000 1.00000
  I4 I 0.76061 0.03414 0.25000 1.00000
  I5 I 0.09262 0.70170 0.06272 1.00000
  I6 I 0.90738 0.29830 0.56272 1.00000
  I7 I 0.09262 0.70170 0.43728 1.00000
  I8 I 0.90738 0.29830 0.93728 1.00000
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