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PmNb3(CdN3)2

Alexandria ALEX

Alex-ID: agm044791803 · Space group: C2/m (#12)

Basic Information

Formula
PmNb3(CdN3)2
Alex-ID
agm044791803
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.24
ų
Cell a
7.6461
Å
Cell b
7.6461
Å
Cell c
6.8786
Å
α angle
70.33
°
β angle
70.33
°
γ angle
24.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNb3(CdN3)2
Pm
1.00 · 8.3%
Nb
3.00 · 25.0%
Cd
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2847
eV/atom
Formation energy
-0.7262
eV/atom
Corrected total energy
-93.2357
eV
Raw total energy
-93.2357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
3.7365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nb5N6 Pm(NbN2)2 Cd CdN

Computed at

2024-10-22 15:16:22.634782

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: agm044791803).

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 agm044791803
data_agm044791803
_cell_length_a     7.64611
_cell_length_b     7.64611
_cell_length_c     6.87861
_cell_angle_alpha  70.32967
_cell_angle_beta   70.32967
_cell_angle_gamma  24.11142
_cell_volume       154.24274
_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 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.17227 0.17227 0.14747 1.00000
  Nb3 Nb 0.82773 0.82773 0.85253 1.00000
  Cd1 Cd 0.17119 0.17119 0.64338 1.00000
  Cd2 Cd 0.82881 0.82881 0.35662 1.00000
  N1 N 0.67557 0.67557 0.92466 1.00000
  N2 N 0.34787 0.34787 0.61917 1.00000
  N3 N 0.32443 0.32443 0.07534 1.00000
  N4 N 0.00628 0.00628 0.27437 1.00000
  N5 N 0.99372 0.99372 0.72563 1.00000
  N6 N 0.65213 0.65213 0.38083 1.00000
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