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Pr8NiGe2

Alexandria ALEX

Alex-ID: agm003526041 · Space group: C2/m (#12)

Basic Information

Formula
Pr8NiGe2
Alex-ID
agm003526041
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.38
ų
Cell a
4.7718
Å
Cell b
7.3018
Å
Cell c
9.8320
Å
α angle
101.38
°
β angle
104.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8NiGe2
Pr
8.00 · 72.7%
Ni
1.00 · 9.1%
Ge
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.3173
eV/atom
Corrected total energy
-56.7805
eV
Raw total energy
-56.7805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
11.7892
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Pr4Ge3 Pr11(Ni2Ge3)2 Pr

Computed at

2022-03-16 03:46:02.391653

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: agm003526041).

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 agm003526041
data_agm003526041
_cell_length_a     4.77181
_cell_length_b     7.30183
_cell_length_c     9.83195
_cell_angle_alpha  101.38348
_cell_angle_beta   104.04410
_cell_angle_gamma  90.00000
_cell_volume       325.38356
_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 0.40508 0.50887 0.81017 1.00000
  Pr2 Pr 0.65364 0.00248 0.30728 1.00000
  Pr3 Pr 0.78509 0.66409 0.57018 1.00000
  Pr4 Pr 0.98518 0.21509 0.97036 1.00000
  Pr5 Pr 0.21491 0.33591 0.42982 1.00000
  Pr6 Pr 0.34636 0.99752 0.69272 1.00000
  Pr7 Pr 0.59492 0.49113 0.18983 1.00000
  Pr8 Pr 0.01482 0.78491 0.02964 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.81762 0.24931 0.63523 1.00000
  Ge2 Ge 0.18238 0.75069 0.36477 1.00000
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