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PrHfZr2N4

Alexandria ALEX

Alex-ID: agm004784580 · Space group: Imma (#74)

Basic Information

Formula
PrHfZr2N4
Alex-ID
agm004784580
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
212.85
ų
Cell a
6.7027
Å
Cell b
6.7027
Å
Cell c
6.6694
Å
α angle
119.84
°
β angle
119.84
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHfZr2N4
Pr
2.00 · 12.5%
Hf
2.00 · 12.5%
Zr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-1.7244
eV/atom
Corrected total energy
-154.8774
eV
Raw total energy
-154.8774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PrZrN2 HfZrN2

Computed at

2023-01-27 22:54:27.934222

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: agm004784580).

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 agm004784580
data_agm004784580
_cell_length_a     6.70268
_cell_length_b     6.70267
_cell_length_c     6.66940
_cell_angle_alpha  119.83612
_cell_angle_beta   119.83610
_cell_angle_gamma  90.03327
_cell_volume       212.85385
_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 0.50000 0.00000 1.00000
  Pr2 Pr 1.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 1.00000 0.00000 1.00000 1.00000
  Zr1 Zr 0.50000 0.00000 1.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.26846 0.77998 0.02422 1.00000
  N2 N 0.72002 0.23154 0.47578 1.00000
  N3 N 0.27998 0.76845 0.52422 1.00000
  N4 N 0.73155 0.22002 0.97578 1.00000
  N5 N 0.73856 0.76144 0.98957 1.00000
  N6 N 0.73856 0.76144 0.51043 1.00000
  N7 N 0.26144 0.23856 0.48957 1.00000
  N8 N 0.26144 0.23856 0.01043 1.00000
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