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SrPr2(CN3)2

Alexandria ALEX

Alex-ID: agm004576136 · Space group: C2/m (#12)

Basic Information

Formula
SrPr2(CN3)2
Alex-ID
agm004576136
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.64
ų
Cell a
6.6218
Å
Cell b
5.9731
Å
Cell c
6.4288
Å
α angle
111.11
°
β angle
90.07
°
γ angle
56.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr2(CN3)2
Sr
1.00 · 9.1%
Pr
2.00 · 18.2%
C
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3921
eV/atom
Formation energy
-0.6705
eV/atom
Corrected total energy
-84.7958
eV
Raw total energy
-84.7958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
2.4702
Total magnetisation
1.6883
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

SrN6 SrCN2 Pr2(CN2)3 PrN

Computed at

2022-06-23 08:08:38.394235

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: agm004576136).

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 agm004576136
data_agm004576136
_cell_length_a     6.62177
_cell_length_b     5.97314
_cell_length_c     6.42881
_cell_angle_alpha  111.11412
_cell_angle_beta   90.07053
_cell_angle_gamma  56.25036
_cell_volume       190.63580
_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
  Sr1 Sr 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.82801 0.34385 0.81226 1.00000
  Pr2 Pr 0.17199 0.65615 0.18774 1.00000
  C1 C 0.18406 0.63105 0.72976 1.00000
  C2 C 0.81594 0.36895 0.27024 1.00000
  N1 N 0.40850 0.52418 0.78372 1.00000
  N2 N 0.93331 0.47541 0.21584 1.00000
  N3 N 0.08912 0.82043 0.63042 1.00000
  N4 N 0.06669 0.52459 0.78416 1.00000
  N5 N 0.91088 0.17957 0.36958 1.00000
  N6 N 0.59150 0.47582 0.21628 1.00000
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