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Pr4HoN5

Alexandria ALEX

Alex-ID: agm006132437 · Space group: I4 (#79)

Basic Information

Formula
Pr4HoN5
Alex-ID
agm006132437
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
172.09
ų
Cell a
5.2400
Å
Cell b
6.3012
Å
Cell c
6.3012
Å
α angle
80.04
°
β angle
65.43
°
γ angle
65.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4HoN5
Pr
4.00 · 40.0%
Ho
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-1.5401
eV/atom
Corrected total energy
-78.8780
eV
Raw total energy
-78.8780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

HoN PrN

Computed at

2023-10-17 18:05:47

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: agm006132437).

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 agm006132437
data_agm006132437
_cell_length_a     5.23997
_cell_length_b     6.30121
_cell_length_c     6.30121
_cell_angle_alpha  80.04457
_cell_angle_beta   65.43086
_cell_angle_gamma  65.43087
_cell_volume       172.08526
_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 0.41277 0.39971 0.80272 1.00000
  Pr2 Pr 0.81248 0.80272 0.60029 1.00000
  Pr3 Pr 0.21550 0.19728 0.39971 1.00000
  Pr4 Pr 0.61520 0.60029 0.19728 1.00000
  Ho1 Ho 0.02264 1.00000 0.00000 1.00000
  N1 N 0.89466 0.38791 0.80588 1.00000
  N2 N 0.28257 0.80588 0.61209 1.00000
  N3 N 0.70055 0.19412 0.38791 1.00000
  N4 N 0.08846 0.61209 0.19412 1.00000
  N5 N 0.46547 0.00000 1.00000 1.00000
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