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Pa3Nb(CrN3)2

Alexandria ALEX

Alex-ID: agm044447573 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Nb(CrN3)2
Alex-ID
agm044447573
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.58
ų
Cell a
5.8471
Å
Cell b
5.8471
Å
Cell c
5.3216
Å
α angle
79.45
°
β angle
79.45
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Nb(CrN3)2
Pa
3.00 · 25.0%
Nb
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2727
eV/atom
Formation energy
-1.2232
eV/atom
Corrected total energy
-120.2059
eV
Raw total energy
-120.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
7.1959
Total magnetisation
3.5655
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pa2N3 Pa7N12 NbN Cr

Computed at

2024-08-14 17:27:27.745820

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: agm044447573).

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 agm044447573
data_agm044447573
_cell_length_a     5.84711
_cell_length_b     5.84711
_cell_length_c     5.32157
_cell_angle_alpha  79.44944
_cell_angle_beta   79.44944
_cell_angle_gamma  120.02263
_cell_volume       146.57580
_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
  Pa1 Pa 0.83522 0.16478 0.50000 1.00000
  Pa2 Pa 0.16478 0.83522 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.66614 0.33386 0.00000 1.00000
  Cr2 Cr 0.33386 0.66614 0.00000 1.00000
  N1 N 0.57947 0.92665 0.22111 1.00000
  N2 N 0.72422 0.72422 0.78720 1.00000
  N3 N 0.42053 0.07335 0.77889 1.00000
  N4 N 0.92665 0.57947 0.22111 1.00000
  N5 N 0.27578 0.27578 0.21280 1.00000
  N6 N 0.07335 0.42053 0.77889 1.00000
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