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Pr2CN6

Alexandria ALEX

Alex-ID: agm005750046 · Space group: P-1 (#2)

Basic Information

Formula
Pr2CN6
Alex-ID
agm005750046
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.50
ų
Cell a
7.0198
Å
Cell b
4.0612
Å
Cell c
10.9688
Å
α angle
107.81
°
β angle
62.97
°
γ angle
150.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CN6
Pr
2.00 · 22.2%
C
1.00 · 11.1%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.7834
eV/atom
Corrected total energy
-73.5574
eV
Raw total energy
-73.5574
eV

Electronic Structure

Indirect band gap
1.5587
eV
Direct band gap
1.7181
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1945_spg2

Decomposition

PrN4 Pr2(CN2)3 PrN

Computed at

2023-07-06 16:18:49.243821

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: agm005750046).

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 agm005750046
data_agm005750046
_cell_length_a     7.01981
_cell_length_b     4.06123
_cell_length_c     10.96883
_cell_angle_alpha  107.80880
_cell_angle_beta   62.96836
_cell_angle_gamma  150.22961
_cell_volume       135.49953
_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
  Pr1 Pr 0.31689 0.70290 0.77949 1.00000
  Pr2 Pr 0.68311 0.29710 0.22051 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.69864 0.22864 0.95941 1.00000
  N2 N 0.30136 0.77136 0.04059 1.00000
  N3 N 0.09668 0.34231 0.14529 1.00000
  N4 N 0.15494 0.12041 0.37052 1.00000
  N5 N 0.90332 0.65769 0.85471 1.00000
  N6 N 0.84506 0.87959 0.62948 1.00000
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