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Pm3I3N2

Alexandria ALEX

Alex-ID: agm010070058 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3I3N2
Alex-ID
agm010070058
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
518.22
ų
Cell a
10.8909
Å
Cell b
10.8909
Å
Cell c
12.0306
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3I3N2
Pm
6.00 · 37.5%
I
6.00 · 37.5%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-1.5160
eV/atom
Corrected total energy
-93.8702
eV
Raw total energy
-93.8702
eV

Electronic Structure

Indirect band gap
0.5657
eV
Direct band gap
0.5735
eV
DOS at Fermi level
0.1751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_151_spg63

Decomposition

Pm2I3N PmN

Computed at

2024-11-17 05:36:53.434490

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: agm010070058).

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 agm010070058
data_agm010070058
_cell_length_a     10.89089
_cell_length_b     10.89089
_cell_length_c     12.03062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.70545
_cell_volume       518.22195
_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
  Pm1 Pm 0.30542 0.69458 0.56755 1.00000
  Pm2 Pm 0.69458 0.30542 0.06755 1.00000
  Pm3 Pm 0.30542 0.69458 0.93245 1.00000
  Pm4 Pm 0.69458 0.30542 0.43245 1.00000
  Pm5 Pm 0.68058 0.31942 0.75000 1.00000
  Pm6 Pm 0.31942 0.68058 0.25000 1.00000
  I1 I 0.09977 0.90023 0.58465 1.00000
  I2 I 0.90023 0.09977 0.08465 1.00000
  I3 I 0.09977 0.90023 0.91535 1.00000
  I4 I 0.90023 0.09977 0.41535 1.00000
  I5 I 0.41364 0.58636 0.75000 1.00000
  I6 I 0.58636 0.41364 0.25000 1.00000
  N1 N 0.25126 0.74874 0.10460 1.00000
  N2 N 0.74874 0.25126 0.60460 1.00000
  N3 N 0.25126 0.74874 0.39540 1.00000
  N4 N 0.74874 0.25126 0.89540 1.00000
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