Navigation

HEAS Data Platform · Materials Science Database

Pr4NiI4

Alexandria ALEX

Alex-ID: agm056843545 · Space group: C2/m (#12)

Basic Information

Formula
Pr4NiI4
Alex-ID
agm056843545
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.41
ų
Cell a
8.1919
Å
Cell b
8.1919
Å
Cell c
11.4747
Å
α angle
58.31
°
β angle
121.69
°
γ angle
150.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NiI4
Pr
4.00 · 44.4%
Ni
1.00 · 11.1%
I
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.9698
eV/atom
Corrected total energy
-39.8483
eV
Raw total energy
-39.8483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0737
eV
DOS at Fermi level
6.5511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_31_spg12

Decomposition

Pr4NiI5 Pr2Ni2I Pr

Computed at

2025-01-05 20:29:45

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: agm056843545).

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 agm056843545
data_agm056843545
_cell_length_a     8.19191
_cell_length_b     8.19191
_cell_length_c     11.47466
_cell_angle_alpha  58.31325
_cell_angle_beta   121.68675
_cell_angle_gamma  150.39080
_cell_volume       319.40802
_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 0.67597 0.32403 0.26467 1.00000
  Pr2 Pr 0.32403 0.67597 0.73533 1.00000
  Pr3 Pr 0.07570 0.92430 0.92008 1.00000
  Pr4 Pr 0.92430 0.07570 0.07992 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  I1 I 0.31163 0.68837 0.20134 1.00000
  I2 I 0.10456 0.89544 0.41746 1.00000
  I3 I 0.68837 0.31163 0.79866 1.00000
  I4 I 0.89544 0.10456 0.58254 1.00000
Get direct link