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NaNpIn2N

Alexandria ALEX

Alex-ID: agm047407570 · Space group: P4/nmm (#129)

Basic Information

Formula
NaNpIn2N
Alex-ID
agm047407570
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
235.07
ų
Cell a
3.9163
Å
Cell b
3.9163
Å
Cell c
15.3262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNpIn2N
Na
2.00 · 20.0%
Np
2.00 · 20.0%
In
4.00 · 40.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.5055
eV/atom
Corrected total energy
-60.5576
eV
Raw total energy
-60.5576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
16.4828
Total magnetisation
6.5169
μB

Additional Information

Prototype ID

ABCD2_1896_spg129

Decomposition

NaIn2 NpN

Computed at

2025-02-07 12:13:42

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: agm047407570).

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 agm047407570
data_agm047407570
_cell_length_a     3.91633
_cell_length_b     3.91633
_cell_length_c     15.32623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.06815
_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 0.00000 0.50000 0.06770 1.00000
  Na2 Na 0.50000 0.00000 0.93230 1.00000
  Np1 Np 0.00000 0.50000 0.57036 1.00000
  Np2 Np 0.50000 0.00000 0.42964 1.00000
  In1 In 0.50000 0.00000 0.70632 1.00000
  In2 In 0.50000 0.00000 0.18695 1.00000
  In3 In 0.00000 0.50000 0.81305 1.00000
  In4 In 0.00000 0.50000 0.29368 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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