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Pr2H5N2

Alexandria ALEX

Alex-ID: agm007135886 · Space group: C2/c (#15)

Basic Information

Formula
Pr2H5N2
Alex-ID
agm007135886
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.69
ų
Cell a
8.8443
Å
Cell b
8.8443
Å
Cell c
8.5917
Å
α angle
61.46
°
β angle
61.46
°
γ angle
22.72
°

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
0.3000
eV/atom
Formation energy
-0.5195
eV/atom
Corrected total energy
-92.6932
eV
Raw total energy
-92.6932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_205_spg46

Decomposition

PrH3 H3N PrN

Computed at

2024-01-27 19:50:13.087716

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: agm007135886).

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 agm007135886
data_agm007135886
_cell_length_a     8.84428
_cell_length_b     8.84428
_cell_length_c     8.59169
_cell_angle_alpha  61.45943
_cell_angle_beta   61.45943
_cell_angle_gamma  22.72352
_cell_volume       226.69056
_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 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.74621 0.25379 0.25000 1.00000
  Pr4 Pr 0.25379 0.74621 0.75000 1.00000
  H1 H 0.49910 0.99822 0.22313 1.00000
  H2 H 0.00178 0.50090 0.27687 1.00000
  H3 H 0.99822 0.49910 0.72313 1.00000
  H4 H 0.50090 0.00178 0.77687 1.00000
  H5 H 0.36806 0.87403 0.99352 1.00000
  H6 H 0.63194 0.12597 0.00648 1.00000
  H7 H 0.87403 0.36806 0.49352 1.00000
  H8 H 0.12597 0.63194 0.50648 1.00000
  H9 H 0.00000 0.00000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
  N1 N 0.86119 0.38477 0.61294 1.00000
  N2 N 0.13881 0.61523 0.38706 1.00000
  N3 N 0.38477 0.86119 0.11294 1.00000
  N4 N 0.61523 0.13881 0.88706 1.00000
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