Navigation

HEAS Data Platform · Materials Science Database

CsPr2(CN3)2

Alexandria ALEX

Alex-ID: agm004576124 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsPr2(CN3)2
Alex-ID
agm004576124
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.13
ų
Cell a
6.3782
Å
Cell b
6.1953
Å
Cell c
6.3841
Å
α angle
108.95
°
β angle
90.01
°
γ angle
59.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPr2(CN3)2
Cs
1.00 · 9.1%
Pr
2.00 · 18.2%
C
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3943
eV/atom
Formation energy
-0.5162
eV/atom
Corrected total energy
-82.2651
eV
Raw total energy
-82.2651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0900
eV
DOS at Fermi level
3.7035
Total magnetisation
0.8789
μB

Additional Information

Prototype ID

AB2C2D6_351_spg12

Decomposition

Pr2(CN2)3 CsN3 Cs2CN2 PrN

Computed at

2022-06-23 07:57:21.507732

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: agm004576124).

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 agm004576124
data_agm004576124
_cell_length_a     6.37816
_cell_length_b     6.19529
_cell_length_c     6.38408
_cell_angle_alpha  108.94863
_cell_angle_beta   90.00992
_cell_angle_gamma  59.00332
_cell_volume       200.13331
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.82879 0.34239 0.79723 1.00000
  Pr2 Pr 0.17121 0.65761 0.20277 1.00000
  C1 C 0.16068 0.67845 0.75318 1.00000
  C2 C 0.83932 0.32155 0.24682 1.00000
  N1 N 0.38291 0.59138 0.81568 1.00000
  N2 N 0.97457 0.40843 0.18425 1.00000
  N3 N 0.07755 0.84471 0.63921 1.00000
  N4 N 0.02543 0.59157 0.81575 1.00000
  N5 N 0.92245 0.15529 0.36079 1.00000
  N6 N 0.61709 0.40862 0.18432 1.00000
Get direct link