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RbPr2(CrN3)2

Alexandria ALEX

Alex-ID: agm004576255 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbPr2(CrN3)2
Alex-ID
agm004576255
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.49
ų
Cell a
6.8303
Å
Cell b
6.5634
Å
Cell c
6.9777
Å
α angle
116.95
°
β angle
89.98
°
γ angle
58.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPr2(CrN3)2
Rb
1.00 · 9.1%
Pr
2.00 · 18.2%
Cr
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3468
eV/atom
Formation energy
-0.7122
eV/atom
Corrected total energy
-85.3314
eV
Raw total energy
-85.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1637
eV
DOS at Fermi level
3.2457
Total magnetisation
0.9526
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

RbCrN2 Pr2CrN4

Computed at

2022-06-24 06:22:38.522009

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: agm004576255).

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 agm004576255
data_agm004576255
_cell_length_a     6.83035
_cell_length_b     6.56344
_cell_length_c     6.97774
_cell_angle_alpha  116.94882
_cell_angle_beta   89.97545
_cell_angle_gamma  58.68298
_cell_volume       226.49455
_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
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.81640 0.36729 0.79944 1.00000
  Pr2 Pr 0.18360 0.63271 0.20056 1.00000
  Cr1 Cr 0.11745 0.76571 0.81600 1.00000
  Cr2 Cr 0.88255 0.23429 0.18400 1.00000
  N1 N 0.38766 0.62810 0.86360 1.00000
  N2 N 0.01442 0.37320 0.13724 1.00000
  N3 N 0.07910 0.84283 0.60931 1.00000
  N4 N 0.98558 0.62680 0.86276 1.00000
  N5 N 0.92090 0.15717 0.39069 1.00000
  N6 N 0.61234 0.37190 0.13640 1.00000
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