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Nd2Nb(SeN)2

Alexandria ALEX

Alex-ID: agm024297254 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Nb(SeN)2
Alex-ID
agm024297254
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.45
ų
Cell a
8.2393
Å
Cell b
8.2393
Å
Cell c
8.2393
Å
α angle
150.72
°
β angle
150.72
°
γ angle
41.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Nb(SeN)2
Nd
2.00 · 28.6%
Nb
1.00 · 14.3%
Se
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-1.5934
eV/atom
Corrected total energy
-53.6545
eV
Raw total energy
-53.6545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Nd3Se3N Nd3Nb2Se2N5 Nb5N6 Nd2Se3

Computed at

2025-05-06 11:48:55

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: agm024297254).

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 agm024297254
data_agm024297254
_cell_length_a     8.23933
_cell_length_b     8.23933
_cell_length_c     8.23933
_cell_angle_alpha  150.72324
_cell_angle_beta   150.72324
_cell_angle_gamma  41.88080
_cell_volume       133.45384
_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 0.38736 0.38736 0.00000 1.00000
  Nd2 Nd 0.61264 0.61264 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17797 0.17797 0.00000 1.00000
  Se2 Se 0.82203 0.82203 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
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