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NdY2TaN4

Alexandria ALEX

Alex-ID: agm004776989 · Space group: Cmcm (#63)

Basic Information

Formula
NdY2TaN4
Alex-ID
agm004776989
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
249.57
ų
Cell a
3.4166
Å
Cell b
6.2454
Å
Cell c
12.1597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2TaN4
Nd
2.00 · 12.5%
Y
4.00 · 25.0%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2220
eV/atom
Formation energy
-1.4638
eV/atom
Corrected total energy
-146.1422
eV
Raw total energy
-146.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1076
eV
DOS at Fermi level
4.1618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

NdTaN2 YN

Computed at

2022-07-18 13:28:24.914011

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: agm004776989).

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 agm004776989
data_agm004776989
_cell_length_a     3.41662
_cell_length_b     6.24541
_cell_length_c     12.15970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.87448
_cell_volume       249.57078
_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 0.10078 0.20157 0.75000 1.00000
  Nd2 Nd 0.89922 0.79843 0.25000 1.00000
  Y1 Y 0.37037 0.74074 0.53392 1.00000
  Y2 Y 0.62963 0.25926 0.03392 1.00000
  Y3 Y 0.62963 0.25926 0.46608 1.00000
  Y4 Y 0.37037 0.74074 0.96608 1.00000
  Ta1 Ta 0.83941 0.67883 0.75000 1.00000
  Ta2 Ta 0.16059 0.32117 0.25000 1.00000
  N1 N 0.25934 0.51867 0.12262 1.00000
  N2 N 0.74066 0.48133 0.62262 1.00000
  N3 N 0.74066 0.48133 0.87738 1.00000
  N4 N 0.25934 0.51867 0.37738 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.44099 0.88198 0.75000 1.00000
  N8 N 0.55901 0.11802 0.25000 1.00000
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