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NaNpGaI6

Alexandria ALEX

Alex-ID: agm005102447 · Space group: P4_2nm (#102)

Basic Information

Formula
NaNpGaI6
Alex-ID
agm005102447
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
795.76
ų
Cell a
7.5490
Å
Cell b
7.5490
Å
Cell c
13.9640
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNpGaI6
Na
2.00 · 11.1%
Np
2.00 · 11.1%
Ga
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.7770
eV/atom
Corrected total energy
-67.1659
eV
Raw total energy
-67.1659
eV

Electronic Structure

Indirect band gap
0.2718
eV
Direct band gap
0.2720
eV
DOS at Fermi level
9.2129
Total magnetisation
5.9869
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

NaGaI3 NpI3

Computed at

2022-08-09 05:10:12.045518

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: agm005102447).

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 agm005102447
data_agm005102447
_cell_length_a     7.54895
_cell_length_b     7.54895
_cell_length_c     13.96398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       795.76063
_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 0.50000 0.50000 0.49944 1.00000
  Na2 Na 0.00000 0.00000 0.99944 1.00000
  Np1 Np 0.50000 0.50000 0.83241 1.00000
  Np2 Np 0.00000 0.00000 0.33241 1.00000
  Ga1 Ga 0.50000 0.50000 0.16457 1.00000
  Ga2 Ga 0.00000 0.00000 0.66457 1.00000
  I1 I 0.19137 0.80863 0.49155 1.00000
  I2 I 0.80863 0.19137 0.49155 1.00000
  I3 I 0.30863 0.30863 0.99155 1.00000
  I4 I 0.69137 0.69137 0.99155 1.00000
  I5 I 0.19507 0.80493 0.17607 1.00000
  I6 I 0.80493 0.19507 0.17607 1.00000
  I7 I 0.30493 0.30493 0.67607 1.00000
  I8 I 0.69507 0.69507 0.67607 1.00000
  I9 I 0.78286 0.21714 0.83417 1.00000
  I10 I 0.21714 0.78286 0.83417 1.00000
  I11 I 0.71714 0.71714 0.33417 1.00000
  I12 I 0.28286 0.28286 0.33417 1.00000
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