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PrNd3Hf4N8

Alexandria ALEX

Alex-ID: agm045226767 · Space group: R-3m (#166)

Basic Information

Formula
PrNd3Hf4N8
Alex-ID
agm045226767
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.42
ų
Cell a
6.9523
Å
Cell b
6.9523
Å
Cell c
6.9523
Å
α angle
57.59
°
β angle
57.59
°
γ angle
57.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Hf4N8
Pr
1.00 · 6.3%
Nd
3.00 · 18.8%
Hf
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.7901
eV/atom
Corrected total energy
-151.1760
eV
Raw total energy
-151.1760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.4580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PrHfN2 NdHfN2

Computed at

2024-12-28 07:30:05

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: agm045226767).

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 agm045226767
data_agm045226767
_cell_length_a     6.95228
_cell_length_b     6.95228
_cell_length_c     6.95228
_cell_angle_alpha  57.58548
_cell_angle_beta   57.58548
_cell_angle_gamma  57.58548
_cell_volume       224.42128
_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
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26525 0.26525 0.76382 1.00000
  N2 N 0.76382 0.26525 0.26525 1.00000
  N3 N 0.23558 0.23558 0.23558 1.00000
  N4 N 0.26525 0.76382 0.26525 1.00000
  N5 N 0.73475 0.23618 0.73475 1.00000
  N6 N 0.76442 0.76442 0.76442 1.00000
  N7 N 0.23618 0.73475 0.73475 1.00000
  N8 N 0.73475 0.73475 0.23618 1.00000
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