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Pr6Ni2GeI3

Alexandria ALEX

Alex-ID: agm004622985 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Ni2GeI3
Alex-ID
agm004622985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.27
ų
Cell a
7.3763
Å
Cell b
7.3763
Å
Cell c
8.3261
Å
α angle
98.53
°
β angle
98.53
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ni2GeI3
Pr
6.00 · 50.0%
Ni
2.00 · 16.7%
Ge
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.7309
eV/atom
Corrected total energy
-58.3103
eV
Raw total energy
-58.3103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5135
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr3GeI3 Pr3Ni PrNi

Computed at

2022-06-28 05:25:43.460956

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: agm004622985).

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 agm004622985
data_agm004622985
_cell_length_a     7.37629
_cell_length_b     7.37629
_cell_length_c     8.32612
_cell_angle_alpha  98.52974
_cell_angle_beta   98.52974
_cell_angle_gamma  119.85988
_cell_volume       375.27226
_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 0.93484 0.58677 0.80781 1.00000
  Pr2 Pr 0.71543 0.71543 0.19077 1.00000
  Pr3 Pr 0.06516 0.41323 0.19219 1.00000
  Pr4 Pr 0.58677 0.93484 0.80781 1.00000
  Pr5 Pr 0.28457 0.28457 0.80923 1.00000
  Pr6 Pr 0.41323 0.06516 0.19219 1.00000
  Ni1 Ni 0.33263 0.66737 0.00000 1.00000
  Ni2 Ni 0.66737 0.33263 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16112 0.83888 0.50000 1.00000
  I2 I 0.83888 0.16112 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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