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Nd3(TcN3)2

Alexandria ALEX

Alex-ID: agm003348876 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd3(TcN3)2
Alex-ID
agm003348876
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.73
ų
Cell a
3.9322
Å
Cell b
3.9322
Å
Cell c
10.1988
Å
α angle
101.12
°
β angle
101.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(TcN3)2
Nd
3.00 · 27.3%
Tc
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.0079
eV/atom
Corrected total energy
-93.8504
eV
Raw total energy
-93.8504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_7_spg139

Decomposition

NdTcN2 N2 NdN

Computed at

2022-02-02 18:26:00.186784

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: agm003348876).

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 agm003348876
data_agm003348876
_cell_length_a     3.93224
_cell_length_b     3.93224
_cell_length_c     10.19879
_cell_angle_alpha  101.11506
_cell_angle_beta   101.11506
_cell_angle_gamma  90.00000
_cell_volume       151.72524
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.81673 0.81673 0.63346 1.00000
  Nd3 Nd 0.18327 0.18327 0.36654 1.00000
  Tc1 Tc 0.40648 0.40647 0.81295 1.00000
  Tc2 Tc 0.59352 0.59353 0.18705 1.00000
  N1 N 0.08637 0.58637 0.17274 1.00000
  N2 N 0.58637 0.08637 0.17274 1.00000
  N3 N 0.91363 0.41363 0.82726 1.00000
  N4 N 0.41363 0.91363 0.82726 1.00000
  N5 N 0.69777 0.69777 0.39554 1.00000
  N6 N 0.30223 0.30223 0.60446 1.00000
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