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Pr3NiCl2

Alexandria ALEX

Alex-ID: agm005672072 · Space group: C2/m (#12)

Basic Information

Formula
Pr3NiCl2
Alex-ID
agm005672072
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.22
ų
Cell a
7.2595
Å
Cell b
7.4369
Å
Cell c
7.2386
Å
α angle
80.74
°
β angle
59.90
°
γ angle
71.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NiCl2
Pr
6.00 · 50.0%
Ni
2.00 · 16.7%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-1.2935
eV/atom
Corrected total energy
-60.8090
eV
Raw total energy
-60.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0642
eV
DOS at Fermi level
5.7612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Pr3Ni Pr3NiCl3

Computed at

2023-08-17 06:29:28.928933

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: agm005672072).

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 agm005672072
data_agm005672072
_cell_length_a     7.25945
_cell_length_b     7.43685
_cell_length_c     7.23857
_cell_angle_alpha  80.73684
_cell_angle_beta   59.90453
_cell_angle_gamma  71.27582
_cell_volume       320.21541
_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 0.56451 0.21764 0.36189 1.00000
  Pr2 Pr 0.71007 0.78836 1.00000 1.00000
  Pr3 Pr 0.43549 0.78236 0.63811 1.00000
  Pr4 Pr 0.07360 0.78236 0.36189 1.00000
  Pr5 Pr 0.92640 0.21764 0.63811 1.00000
  Pr6 Pr 0.28993 0.21164 0.00000 1.00000
  Ni1 Ni 0.33228 1.00000 0.33544 1.00000
  Ni2 Ni 0.66772 0.00000 0.66456 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
  Cl3 Cl 0.84553 0.50000 0.30893 1.00000
  Cl4 Cl 0.15447 0.50000 0.69107 1.00000
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