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NpTa2AlN4

Alexandria ALEX

Alex-ID: agm047012235 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
NpTa2AlN4
Alex-ID
agm047012235
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
89.75
ų
Cell a
5.4400
Å
Cell b
5.4400
Å
Cell c
5.4400
Å
α angle
130.98
°
β angle
130.98
°
γ angle
71.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTa2AlN4
Np
1.00 · 12.5%
Ta
2.00 · 25.0%
Al
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3434
eV/atom
Formation energy
-1.0715
eV/atom
Corrected total energy
-80.7732
eV
Raw total energy
-80.7732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
5.8122
Total magnetisation
1.6743
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

TaN Np5TaN6 AlN

Computed at

2024-10-22 11:26:48.118500

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: agm047012235).

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 agm047012235
data_agm047012235
_cell_length_a     5.44001
_cell_length_b     5.44001
_cell_length_c     5.44001
_cell_angle_alpha  130.97997
_cell_angle_beta   130.97997
_cell_angle_gamma  71.84491
_cell_volume       89.74916
_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
  Np1 Np 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00544 0.50544 0.50000 1.00000
  N2 N 0.49456 0.99456 0.50000 1.00000
  N3 N 0.73004 0.73004 0.00000 1.00000
  N4 N 0.26996 0.26996 0.00000 1.00000
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