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Dy2Hf(CrN2)3

Alexandria ALEX

Alex-ID: agm032394749 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Hf(CrN2)3
Alex-ID
agm032394749
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.82
ų
Cell a
6.9786
Å
Cell b
6.9786
Å
Cell c
6.2120
Å
α angle
80.51
°
β angle
80.51
°
γ angle
26.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Hf(CrN2)3
Dy
2.00 · 16.7%
Hf
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-1.2208
eV/atom
Corrected total energy
-110.3957
eV
Raw total energy
-110.3957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
0.9156
Total magnetisation
8.0527
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

DyHf4N6 Dy5HfN6 Cr2N CrN

Computed at

2024-08-14 17:40:33.989819

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: agm032394749).

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 agm032394749
data_agm032394749
_cell_length_a     6.97859
_cell_length_b     6.97859
_cell_length_c     6.21197
_cell_angle_alpha  80.50879
_cell_angle_beta   80.50879
_cell_angle_gamma  26.66792
_cell_volume       133.81586
_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
  Dy1 Dy 0.16680 0.16680 0.66801 1.00000
  Dy2 Dy 0.83320 0.83320 0.33199 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.16382 0.16382 0.16705 1.00000
  Cr3 Cr 0.83618 0.83618 0.83295 1.00000
  N1 N 0.66647 0.66647 0.94132 1.00000
  N2 N 0.34242 0.34242 0.60361 1.00000
  N3 N 0.33353 0.33353 0.05868 1.00000
  N4 N 0.00822 0.00822 0.25148 1.00000
  N5 N 0.99178 0.99178 0.74852 1.00000
  N6 N 0.65758 0.65758 0.39639 1.00000
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