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HEAS Data Platform · Materials Science Database

Pm4Ni2I5

Alexandria ALEX

Alex-ID: agm005684628 · Space group: Immm (#71)

Basic Information

Formula
Pm4Ni2I5
Alex-ID
agm005684628
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.59
ų
Cell a
4.1632
Å
Cell b
8.8756
Å
Cell c
11.0417
Å
α angle
113.70
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ni2I5
Pm
4.00 · 36.4%
Ni
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
-0.8431
eV/atom
Corrected total energy
-47.5951
eV
Raw total energy
-47.5951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_4_spg71

Decomposition

PmNiI Pm7NiI12 Pm2Ni2I

Computed at

2023-06-22 08:29:41.424591

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: agm005684628).

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 agm005684628
data_agm005684628
_cell_length_a     4.16316
_cell_length_b     8.87564
_cell_length_c     11.04172
_cell_angle_alpha  113.69772
_cell_angle_beta   100.86660
_cell_angle_gamma  90.00000
_cell_volume       365.59211
_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 0.67930 0.67930 0.35859 1.00000
  Pm2 Pm 1.00000 0.29820 1.00000 1.00000
  Pm3 Pm 0.32070 0.32070 0.64141 1.00000
  Pm4 Pm 0.00000 0.70180 0.00000 1.00000
  Ni1 Ni 0.55530 0.55529 0.11059 1.00000
  Ni2 Ni 0.44470 0.44471 0.88941 1.00000
  I1 I 0.16649 0.39002 0.33297 1.00000
  I2 I 0.83351 0.60998 0.66703 1.00000
  I3 I 0.16649 0.94295 0.33297 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.83351 0.05705 0.66703 1.00000
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