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Pm7I12N

Alexandria ALEX

Alex-ID: agm005808241 · Space group: R-3 (#148)

Basic Information

Formula
Pm7I12N
Alex-ID
agm005808241
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
750.87
ų
Cell a
9.7455
Å
Cell b
9.7455
Å
Cell c
9.7455
Å
α angle
107.91
°
β angle
107.91
°
γ angle
107.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7I12N
Pm
7.00 · 35.0%
I
12.00 · 60.0%
N
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.3436
eV/atom
Corrected total energy
-86.6808
eV
Raw total energy
-86.6808
eV

Electronic Structure

Indirect band gap
0.0289
eV
Direct band gap
0.0289
eV
DOS at Fermi level
13.7205
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

Pm4I5N PmI2 Pm2I3N

Computed at

2023-07-16 05:06:32.219039

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: agm005808241).

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 agm005808241
data_agm005808241
_cell_length_a     9.74550
_cell_length_b     9.74550
_cell_length_c     9.74549
_cell_angle_alpha  107.91000
_cell_angle_beta   107.91002
_cell_angle_gamma  107.91002
_cell_volume       750.87125
_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 0.96932 0.71338 0.90335 1.00000
  Pm2 Pm 0.28662 0.09665 0.03068 1.00000
  Pm3 Pm 0.09665 0.03068 0.28662 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.90335 0.96932 0.71338 1.00000
  Pm6 Pm 0.71338 0.90335 0.96932 1.00000
  Pm7 Pm 0.03068 0.28662 0.09665 1.00000
  I1 I 0.92132 0.31183 0.77208 1.00000
  I2 I 0.68817 0.22792 0.07868 1.00000
  I3 I 0.46822 0.14839 0.38641 1.00000
  I4 I 0.85161 0.61359 0.53178 1.00000
  I5 I 0.22792 0.07868 0.68817 1.00000
  I6 I 0.61359 0.53178 0.85161 1.00000
  I7 I 0.38641 0.46822 0.14839 1.00000
  I8 I 0.77208 0.92132 0.31183 1.00000
  I9 I 0.14839 0.38641 0.46822 1.00000
  I10 I 0.53178 0.85161 0.61359 1.00000
  I11 I 0.31183 0.77208 0.92132 1.00000
  I12 I 0.07868 0.68817 0.22792 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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