Navigation

HEAS Data Platform · Materials Science Database

Pr4H2N3

Alexandria ALEX

Alex-ID: agm005689019 · Space group: C2/m (#12)

Basic Information

Formula
Pr4H2N3
Alex-ID
agm005689019
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.03
ų
Cell a
3.6483
Å
Cell b
6.4435
Å
Cell c
7.6814
Å
α angle
83.51
°
β angle
76.26
°
γ angle
73.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4H2N3
Pr
4.00 · 44.4%
H
2.00 · 22.2%
N
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-1.1159
eV/atom
Corrected total energy
-59.5159
eV
Raw total energy
-59.5159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_30_spg12

Decomposition

Pr2H2N PrN

Computed at

2023-06-27 03:28:35.842054

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: agm005689019).

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 agm005689019
data_agm005689019
_cell_length_a     3.64826
_cell_length_b     6.44348
_cell_length_c     7.68144
_cell_angle_alpha  83.51243
_cell_angle_beta   76.26260
_cell_angle_gamma  73.55488
_cell_volume       168.02731
_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 0.75931 0.18497 0.29640 1.00000
  Pr2 Pr 0.24069 0.81503 0.70360 1.00000
  Pr3 Pr 0.41225 0.28556 0.88995 1.00000
  Pr4 Pr 0.58775 0.71444 0.11005 1.00000
  H1 H 0.65076 0.08099 0.61748 1.00000
  H2 H 0.34924 0.91901 0.38252 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.19516 0.41828 0.19139 1.00000
  N3 N 0.80484 0.58172 0.80861 1.00000
Get direct link