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PrDy3(CrN2)4

Alexandria ALEX

Alex-ID: agm044342123 · Space group: R-3m (#166)

Basic Information

Formula
PrDy3(CrN2)4
Alex-ID
agm044342123
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.65
ų
Cell a
6.3537
Å
Cell b
6.3537
Å
Cell c
6.3537
Å
α angle
62.04
°
β angle
62.04
°
γ angle
62.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3(CrN2)4
Pr
1.00 · 6.3%
Dy
3.00 · 18.8%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1905
eV/atom
Formation energy
-1.0766
eV/atom
Corrected total energy
-137.9336
eV
Raw total energy
-137.9336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
7.4942
Total magnetisation
10.8418
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr3Cr10N11 Pr2CrN4 DyN CrN

Computed at

2024-08-15 00:13:48.689373

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: agm044342123).

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 agm044342123
data_agm044342123
_cell_length_a     6.35365
_cell_length_b     6.35365
_cell_length_c     6.35365
_cell_angle_alpha  62.04374
_cell_angle_beta   62.04374
_cell_angle_gamma  62.04374
_cell_volume       189.65415
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.73123 0.24592 0.73123 1.00000
  N2 N 0.73123 0.73123 0.24592 1.00000
  N3 N 0.76197 0.76197 0.76197 1.00000
  N4 N 0.24592 0.73123 0.73123 1.00000
  N5 N 0.75408 0.26877 0.26877 1.00000
  N6 N 0.23803 0.23803 0.23803 1.00000
  N7 N 0.26877 0.26877 0.75408 1.00000
  N8 N 0.26877 0.75408 0.26877 1.00000
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