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LaDy4Nb3N8

Alexandria ALEX

Alex-ID: agm044006608 · Space group: R-3m (#166)

Basic Information

Formula
LaDy4Nb3N8
Alex-ID
agm044006608
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.52
ų
Cell a
6.7173
Å
Cell b
6.7173
Å
Cell c
6.7173
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy4Nb3N8
La
1.00 · 6.3%
Dy
4.00 · 25.0%
Nb
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-1.4909
eV/atom
Corrected total energy
-141.0255
eV
Raw total energy
-141.0255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1270
eV
DOS at Fermi level
5.3343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

DyNbN2 LaNbN2 DyN

Computed at

2024-10-22 17:54:13.576425

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: agm044006608).

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 agm044006608
data_agm044006608
_cell_length_a     6.71726
_cell_length_b     6.71726
_cell_length_c     6.71726
_cell_angle_alpha  60.04037
_cell_angle_beta   60.04037
_cell_angle_gamma  60.04037
_cell_volume       214.51588
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.25615 0.25615 0.72389 1.00000
  N2 N 0.25615 0.72389 0.25615 1.00000
  N3 N 0.25647 0.25647 0.25647 1.00000
  N4 N 0.72389 0.25615 0.25615 1.00000
  N5 N 0.27611 0.74385 0.74385 1.00000
  N6 N 0.74353 0.74353 0.74353 1.00000
  N7 N 0.74385 0.27611 0.74385 1.00000
  N8 N 0.74385 0.74385 0.27611 1.00000
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