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Pr2NiGe3

Alexandria ALEX

Alex-ID: agm005478743 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Pr2NiGe3
Alex-ID
agm005478743
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
132.23
ų
Cell a
4.2796
Å
Cell b
4.2796
Å
Cell c
8.3364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NiGe3
Pr
2.00 · 33.3%
Ni
1.00 · 16.7%
Ge
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.6370
eV/atom
Corrected total energy
-33.0257
eV
Raw total energy
-33.0257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_45_spg187

Decomposition

Pr2NiGe3

Computed at

2023-03-21 16:09:06.685967

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: agm005478743).

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 agm005478743
data_agm005478743
_cell_length_a     4.27959
_cell_length_b     4.27959
_cell_length_c     8.33643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.22551
_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 0.33333 0.66667 0.73513 1.00000
  Pr2 Pr 0.33333 0.66667 0.26487 1.00000
  Ni1 Ni 0.66667 0.33333 0.50000 1.00000
  Ge1 Ge 0.66667 0.33333 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
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