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PmDyNbN3

Alexandria ALEX

Alex-ID: agm005040409 · Space group: P2_1/m (#11)

Basic Information

Formula
PmDyNbN3
Alex-ID
agm005040409
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
206.95
ų
Cell a
3.3462
Å
Cell b
6.5581
Å
Cell c
9.4673
Å
α angle
95.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDyNbN3
Pm
2.00 · 16.7%
Dy
2.00 · 16.7%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3432
eV/atom
Formation energy
-1.2773
eV/atom
Corrected total energy
-101.8903
eV
Raw total energy
-101.8903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
6.7174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_380_spg11

Decomposition

PmNbN2 DyN

Computed at

2022-07-09 00:00:21.149251

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: agm005040409).

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 agm005040409
data_agm005040409
_cell_length_a     3.34617
_cell_length_b     6.55808
_cell_length_c     9.46731
_cell_angle_alpha  95.04641
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.94975
_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
  Pm1 Pm 0.75000 0.79525 0.75492 1.00000
  Pm2 Pm 0.25000 0.20475 0.24508 1.00000
  Dy1 Dy 0.25000 0.66796 0.11112 1.00000
  Dy2 Dy 0.75000 0.33204 0.88888 1.00000
  Nb1 Nb 0.25000 0.13663 0.58123 1.00000
  Nb2 Nb 0.75000 0.86337 0.41877 1.00000
  N1 N 0.25000 0.80066 0.53916 1.00000
  N2 N 0.75000 0.89750 0.20702 1.00000
  N3 N 0.75000 0.40495 0.12856 1.00000
  N4 N 0.75000 0.19934 0.46084 1.00000
  N5 N 0.25000 0.59505 0.87144 1.00000
  N6 N 0.25000 0.10250 0.79298 1.00000
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