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PrZr2CrN4

Alexandria ALEX

Alex-ID: agm004784656 · Space group: Cmcm (#63)

Basic Information

Formula
PrZr2CrN4
Alex-ID
agm004784656
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
207.65
ų
Cell a
3.2986
Å
Cell b
5.8976
Å
Cell c
11.1174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZr2CrN4
Pr
2.00 · 12.5%
Zr
4.00 · 25.0%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-1.4699
eV/atom
Corrected total energy
-150.1447
eV
Raw total energy
-150.1447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4847
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Pr3Cr10N11 PrZrN2 PrZr4N6 ZrN

Computed at

2022-07-18 05:26:01.013401

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: agm004784656).

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 agm004784656
data_agm004784656
_cell_length_a     3.29856
_cell_length_b     5.89763
_cell_length_c     11.11741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.23939
_cell_volume       207.64553
_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 0.09538 0.19075 0.75000 1.00000
  Pr2 Pr 0.90462 0.80925 0.25000 1.00000
  Zr1 Zr 0.36877 0.73754 0.54456 1.00000
  Zr2 Zr 0.63123 0.26246 0.04456 1.00000
  Zr3 Zr 0.63123 0.26246 0.45544 1.00000
  Zr4 Zr 0.36877 0.73754 0.95544 1.00000
  Cr1 Cr 0.83407 0.66813 0.75000 1.00000
  Cr2 Cr 0.16593 0.33187 0.25000 1.00000
  N1 N 0.26487 0.52974 0.11809 1.00000
  N2 N 0.73513 0.47026 0.61809 1.00000
  N3 N 0.73513 0.47026 0.88191 1.00000
  N4 N 0.26487 0.52974 0.38191 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.42487 0.84974 0.75000 1.00000
  N8 N 0.57513 0.15026 0.25000 1.00000
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