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Pr2H5N2

Alexandria ALEX

Alex-ID: agm006445816 · Space group: Cc (#9)

Basic Information

Formula
Pr2H5N2
Alex-ID
agm006445816
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
313.16
ų
Cell a
9.4772
Å
Cell b
9.4772
Å
Cell c
3.6087
Å
α angle
80.21
°
β angle
80.21
°
γ angle
82.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2H5N2
Pr
4.00 · 22.2%
H
10.00 · 55.6%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-0.6416
eV/atom
Corrected total energy
-94.8915
eV
Raw total energy
-94.8915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
3.5027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1722_spg1

Decomposition

PrH3 H3N PrN

Computed at

2024-02-28 02:05:15.510101

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: agm006445816).

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 agm006445816
data_agm006445816
_cell_length_a     9.47716
_cell_length_b     9.47716
_cell_length_c     3.60867
_cell_angle_alpha  80.20909
_cell_angle_beta   80.20909
_cell_angle_gamma  82.74490
_cell_volume       313.15928
_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 0.76419 0.48822 0.53803 1.00000
  Pr2 Pr 0.23912 0.51363 0.26493 1.00000
  Pr3 Pr 0.48822 0.76419 0.03803 1.00000
  Pr4 Pr 0.51363 0.23912 0.76493 1.00000
  H1 H 0.58950 0.98891 0.32032 1.00000
  H2 H 0.40960 0.02480 0.38960 1.00000
  H3 H 0.98891 0.58950 0.82032 1.00000
  H4 H 0.02480 0.40960 0.88960 1.00000
  H5 H 0.69873 0.62197 0.00913 1.00000
  H6 H 0.29998 0.37755 0.79939 1.00000
  H7 H 0.62197 0.69873 0.50913 1.00000
  H8 H 0.37755 0.29998 0.29939 1.00000
  H9 H 0.77410 0.22855 0.16099 1.00000
  H10 H 0.22855 0.77410 0.66099 1.00000
  N1 N 0.99602 0.49915 0.02393 1.00000
  N2 N 0.49915 0.99602 0.52393 1.00000
  N3 N 0.68900 0.31032 0.15710 1.00000
  N4 N 0.31032 0.68900 0.65710 1.00000
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