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Np2Ti(AsN)2

Alexandria ALEX

Alex-ID: agm017269855 · Space group: C2/m (#12)

Basic Information

Formula
Np2Ti(AsN)2
Alex-ID
agm017269855
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.54
ų
Cell a
5.8677
Å
Cell b
5.8677
Å
Cell c
6.6662
Å
α angle
60.42
°
β angle
119.58
°
γ angle
142.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ti(AsN)2
Np
2.00 · 28.6%
Ti
1.00 · 14.3%
As
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.1952
eV/atom
Corrected total energy
-67.3469
eV
Raw total energy
-67.3469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
11.5342
Total magnetisation
5.9310
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

Np6TiAs10 Np2AsN2 TiN

Computed at

2025-05-20 10:42:15

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: agm017269855).

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 agm017269855
data_agm017269855
_cell_length_a     5.86772
_cell_length_b     5.86772
_cell_length_c     6.66622
_cell_angle_alpha  60.41651
_cell_angle_beta   119.58349
_cell_angle_gamma  142.76667
_cell_volume       118.54039
_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 0.81229 0.18771 0.76205 1.00000
  Np2 Np 0.18771 0.81229 0.23795 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  As1 As 0.43884 0.56116 0.17643 1.00000
  As2 As 0.56116 0.43884 0.82357 1.00000
  N1 N 0.79824 0.20176 0.41337 1.00000
  N2 N 0.20176 0.79824 0.58663 1.00000
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