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PrCr(WN3)2

Alexandria ALEX

Alex-ID: agm015553889 · Space group: C2/c (#15)

Basic Information

Formula
PrCr(WN3)2
Alex-ID
agm015553889
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
265.49
ų
Cell a
7.1543
Å
Cell b
7.1543
Å
Cell c
5.6420
Å
α angle
73.93
°
β angle
73.93
°
γ angle
80.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCr(WN3)2
Pr
2.00 · 10.0%
Cr
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.8240
eV/atom
Corrected total energy
-192.5363
eV
Raw total energy
-192.5363
eV

Electronic Structure

Indirect band gap
0.2511
eV
Direct band gap
0.2959
eV
DOS at Fermi level
1.0648
Total magnetisation
6.0413
μB

Additional Information

Prototype ID

ABC2D6_374_spg15

Decomposition

CrN2 W2N3 PrWN3 CrN

Computed at

2024-10-22 14:24:07.260464

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: agm015553889).

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 agm015553889
data_agm015553889
_cell_length_a     7.15434
_cell_length_b     7.15434
_cell_length_c     5.64196
_cell_angle_alpha  73.92921
_cell_angle_beta   73.92921
_cell_angle_gamma  80.63829
_cell_volume       265.49120
_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 0.31044 0.68956 0.25000 1.00000
  Pr2 Pr 0.68956 0.31044 0.75000 1.00000
  Cr1 Cr 0.92852 0.07148 0.25000 1.00000
  Cr2 Cr 0.07148 0.92852 0.75000 1.00000
  W1 W 0.82896 0.62032 0.15636 1.00000
  W2 W 0.37968 0.17104 0.34364 1.00000
  W3 W 0.17104 0.37968 0.84364 1.00000
  W4 W 0.62032 0.82896 0.65636 1.00000
  N1 N 0.99539 0.81031 0.13857 1.00000
  N2 N 0.18969 0.00461 0.36143 1.00000
  N3 N 0.00461 0.18969 0.86143 1.00000
  N4 N 0.81031 0.99539 0.63857 1.00000
  N5 N 0.92357 0.36555 0.25941 1.00000
  N6 N 0.63445 0.07643 0.24059 1.00000
  N7 N 0.07643 0.63445 0.74059 1.00000
  N8 N 0.36555 0.92357 0.75941 1.00000
  N9 N 0.64685 0.63129 0.95198 1.00000
  N10 N 0.36871 0.35315 0.54802 1.00000
  N11 N 0.35315 0.36871 0.04802 1.00000
  N12 N 0.63129 0.64685 0.45198 1.00000
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