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PrHf2FeN4

Alexandria ALEX

Alex-ID: agm004784591 · Space group: Cmcm (#63)

Basic Information

Formula
PrHf2FeN4
Alex-ID
agm004784591
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.94
ų
Cell a
3.2576
Å
Cell b
5.7681
Å
Cell c
11.0924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHf2FeN4
Pr
2.00 · 12.5%
Hf
4.00 · 25.0%
Fe
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-1.4939
eV/atom
Corrected total energy
-153.8286
eV
Raw total energy
-153.8286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
6.6136
Total magnetisation
3.7307
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Pr2FeN3 PrHf4N6 Fe3N

Computed at

2022-07-18 05:52:13.162350

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: agm004784591).

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 agm004784591
data_agm004784591
_cell_length_a     3.25760
_cell_length_b     5.76809
_cell_length_c     11.09241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.40236
_cell_volume       199.94488
_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 0.10406 0.20812 0.75000 1.00000
  Pr2 Pr 0.89594 0.79188 0.25000 1.00000
  Hf1 Hf 0.36696 0.73393 0.55132 1.00000
  Hf2 Hf 0.63304 0.26607 0.05132 1.00000
  Hf3 Hf 0.63304 0.26607 0.44868 1.00000
  Hf4 Hf 0.36696 0.73393 0.94868 1.00000
  Fe1 Fe 0.84120 0.68241 0.75000 1.00000
  Fe2 Fe 0.15880 0.31759 0.25000 1.00000
  N1 N 0.26468 0.52935 0.11133 1.00000
  N2 N 0.73532 0.47065 0.61133 1.00000
  N3 N 0.73532 0.47065 0.88867 1.00000
  N4 N 0.26468 0.52935 0.38867 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43360 0.86720 0.75000 1.00000
  N8 N 0.56640 0.13280 0.25000 1.00000
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