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Nd(TaN2)4

Alexandria ALEX

Alex-ID: agm006051663 · Space group: Cm (#8)

Basic Information

Formula
Nd(TaN2)4
Alex-ID
agm006051663
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
175.34
ų
Cell a
3.1854
Å
Cell b
7.6903
Å
Cell c
7.5433
Å
α angle
80.66
°
β angle
77.81
°
γ angle
78.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(TaN2)4
Nd
1.00 · 7.7%
Ta
4.00 · 30.8%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
-1.0885
eV/atom
Corrected total energy
-129.9537
eV
Raw total energy
-129.9537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9311
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_75_spg8

Decomposition

Nd(TaN2)2 Ta3N5 N2

Computed at

2023-08-30 16:13:14.670256

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: agm006051663).

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 agm006051663
data_agm006051663
_cell_length_a     3.18540
_cell_length_b     7.69032
_cell_length_c     7.54329
_cell_angle_alpha  80.66040
_cell_angle_beta   77.81075
_cell_angle_gamma  78.04728
_cell_volume       175.34090
_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
  Nd1 Nd 0.61656 0.89183 0.87506 1.00000
  Ta1 Ta 0.36777 0.83097 0.43350 1.00000
  Ta2 Ta 0.86950 0.47667 0.78433 1.00000
  Ta3 Ta 0.16360 0.51481 0.15800 1.00000
  Ta4 Ta 0.65896 0.19142 0.49067 1.00000
  N1 N 0.13897 0.33431 0.38774 1.00000
  N2 N 0.54675 0.68807 0.21842 1.00000
  N3 N 0.47173 0.33461 0.72192 1.00000
  N4 N 0.85505 0.70347 0.58642 1.00000
  N5 N 0.83938 0.99223 0.32901 1.00000
  N6 N 0.22847 0.65335 0.88970 1.00000
  N7 N 0.16624 0.02649 0.64102 1.00000
  N8 N 0.78129 0.38385 0.05357 1.00000
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