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Pr8Ni2Ge

Alexandria ALEX

Alex-ID: agm006010262 · Space group: Cm (#8)

Basic Information

Formula
Pr8Ni2Ge
Alex-ID
agm006010262
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
330.63
ų
Cell a
6.0963
Å
Cell b
7.8791
Å
Cell c
7.8791
Å
α angle
114.94
°
β angle
98.28
°
γ angle
98.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ni2Ge
Pr
8.00 · 72.7%
Ni
2.00 · 18.2%
Ge
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-0.1320
eV/atom
Corrected total energy
-55.9090
eV
Raw total energy
-55.9090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
13.2195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

Pr3Ni Pr11(Ni2Ge3)2 Pr

Computed at

2023-09-27 18:32:30

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: agm006010262).

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 agm006010262
data_agm006010262
_cell_length_a     6.09633
_cell_length_b     7.87914
_cell_length_c     7.87914
_cell_angle_alpha  114.94272
_cell_angle_beta   98.27897
_cell_angle_gamma  98.27897
_cell_volume       330.63268
_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 0.58091 0.34119 0.08344 1.00000
  Pr2 Pr 0.58091 0.08344 0.34119 1.00000
  Pr3 Pr 0.18414 0.38173 0.38173 1.00000
  Pr4 Pr 0.97996 0.21917 0.76874 1.00000
  Pr5 Pr 0.97996 0.76874 0.21917 1.00000
  Pr6 Pr 0.80811 0.64353 0.64353 1.00000
  Pr7 Pr 0.37011 0.91948 0.65412 1.00000
  Pr8 Pr 0.37011 0.65412 0.91948 1.00000
  Ni1 Ni 0.50121 0.70173 0.30936 1.00000
  Ni2 Ni 0.50121 0.30936 0.70173 1.00000
  Ge1 Ge 0.14304 0.01146 0.01146 1.00000
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