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Zr2Np(TaN2)3

Alexandria ALEX

Alex-ID: agm040993407 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Np(TaN2)3
Alex-ID
agm040993407
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.04
ų
Cell a
5.5650
Å
Cell b
5.5650
Å
Cell c
5.5782
Å
α angle
80.32
°
β angle
80.32
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Np(TaN2)3
Zr
2.00 · 16.7%
Np
1.00 · 8.3%
Ta
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-1.4474
eV/atom
Corrected total energy
-130.6790
eV
Raw total energy
-130.6790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.1914
Total magnetisation
2.1876
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Zr3NpN4 ZrNpN2 TaN

Computed at

2024-10-22 17:11:29.359994

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: agm040993407).

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 agm040993407
data_agm040993407
_cell_length_a     5.56499
_cell_length_b     5.56499
_cell_length_c     5.57822
_cell_angle_alpha  80.32384
_cell_angle_beta   80.32384
_cell_angle_gamma  119.91553
_cell_volume       141.04441
_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
  Zr1 Zr 0.66513 0.33487 0.50000 1.00000
  Zr2 Zr 0.33487 0.66513 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.82505 0.17495 0.00000 1.00000
  Ta2 Ta 0.17495 0.82505 0.00000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  N1 N 0.57800 0.91214 0.76511 1.00000
  N2 N 0.75727 0.75727 0.22505 1.00000
  N3 N 0.42200 0.08786 0.23489 1.00000
  N4 N 0.91214 0.57800 0.76511 1.00000
  N5 N 0.24273 0.24273 0.77495 1.00000
  N6 N 0.08786 0.42200 0.23489 1.00000
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