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RbPa2CrN5

Alexandria ALEX

Alex-ID: agm005176736 · Space group: I4/mcm (#140)

Basic Information

Formula
RbPa2CrN5
Alex-ID
agm005176736
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
255.40
ų
Cell a
6.7620
Å
Cell b
6.7620
Å
Cell c
7.3527
Å
α angle
117.38
°
β angle
117.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPa2CrN5
Rb
2.00 · 11.1%
Pa
4.00 · 22.2%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2499
eV/atom
Formation energy
-1.1456
eV/atom
Corrected total energy
-159.3226
eV
Raw total energy
-159.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
4.7171
Total magnetisation
3.3325
μB

Additional Information

Prototype ID

ABC2D5_273_spg140

Decomposition

RbCrN2 Pa7N12 Rb CrN

Computed at

2023-01-16 17:12:26.260696

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: agm005176736).

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 agm005176736
data_agm005176736
_cell_length_a     6.76201
_cell_length_b     6.76201
_cell_length_c     7.35266
_cell_angle_alpha  117.37642
_cell_angle_beta   117.37642
_cell_angle_gamma  90.00000
_cell_volume       255.40137
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.18805 0.31195 0.00000 1.00000
  Pa2 Pa 0.68805 0.18805 1.00000 1.00000
  Pa3 Pa 0.31195 0.81195 0.00000 1.00000
  Pa4 Pa 0.81195 0.68805 0.00000 1.00000
  Cr1 Cr 0.25000 0.75000 0.50000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  N1 N 0.99736 0.49736 0.26291 1.00000
  N2 N 0.73445 0.23445 0.73709 1.00000
  N3 N 0.00264 0.50264 0.73709 1.00000
  N4 N 0.23445 0.00264 0.73709 1.00000
  N5 N 0.50264 0.73445 0.73709 1.00000
  N6 N 0.76555 0.99736 0.26291 1.00000
  N7 N 0.49736 0.26555 0.26291 1.00000
  N8 N 0.26555 0.76555 0.26291 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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