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Pr2I2N

Alexandria ALEX

Alex-ID: agm003397948 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr2I2N
Alex-ID
agm003397948
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
305.94
ų
Cell a
3.6667
Å
Cell b
7.4225
Å
Cell c
11.6005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2I2N
Pr
4.00 · 40.0%
I
4.00 · 40.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2384
eV/atom
Formation energy
-1.1860
eV/atom
Corrected total energy
-53.1012
eV
Raw total energy
-53.1012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
4.9728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1331_spg36

Decomposition

Pr2I3N Pr2IN

Computed at

2022-02-11 09:01:51.363279

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: agm003397948).

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 agm003397948
data_agm003397948
_cell_length_a     3.66670
_cell_length_b     7.42248
_cell_length_c     11.60047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.30004
_cell_volume       305.93582
_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 0.20792 0.41583 0.09317 1.00000
  Pr2 Pr 0.03312 0.06624 0.91447 1.00000
  Pr3 Pr 0.79208 0.58417 0.59317 1.00000
  Pr4 Pr 0.96688 0.93376 0.41447 1.00000
  I1 I 0.89931 0.79862 0.14644 1.00000
  I2 I 0.34230 0.68460 0.83224 1.00000
  I3 I 0.10069 0.20138 0.64644 1.00000
  I4 I 0.65770 0.31540 0.33224 1.00000
  N1 N 0.62140 0.24281 0.99898 1.00000
  N2 N 0.37860 0.75719 0.49898 1.00000
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