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Pr3Sc(CrN3)2

Alexandria ALEX

Alex-ID: agm040310407 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sc(CrN3)2
Alex-ID
agm040310407
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.14
ų
Cell a
5.8436
Å
Cell b
5.8436
Å
Cell c
5.7569
Å
α angle
80.29
°
β angle
80.29
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sc(CrN3)2
Pr
3.00 · 25.0%
Sc
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2654
eV/atom
Formation energy
-1.0830
eV/atom
Corrected total energy
-100.6411
eV
Raw total energy
-100.6411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
5.5629
Total magnetisation
5.3690
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pr3Cr10N11 Pr2CrN4 PrN ScN

Computed at

2024-10-22 15:31:12.786374

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: agm040310407).

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 agm040310407
data_agm040310407
_cell_length_a     5.84360
_cell_length_b     5.84360
_cell_length_c     5.75690
_cell_angle_alpha  80.29169
_cell_angle_beta   80.29169
_cell_angle_gamma  120.06873
_cell_volume       160.14005
_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 0.83283 0.16717 0.50000 1.00000
  Pr2 Pr 0.16717 0.83283 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.66356 0.33644 0.00000 1.00000
  Cr2 Cr 0.33644 0.66356 0.00000 1.00000
  N1 N 0.58844 0.92926 0.21020 1.00000
  N2 N 0.72329 0.72329 0.79821 1.00000
  N3 N 0.41156 0.07074 0.78980 1.00000
  N4 N 0.92926 0.58844 0.21020 1.00000
  N5 N 0.27671 0.27671 0.20179 1.00000
  N6 N 0.07074 0.41156 0.78980 1.00000
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