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Pr3Ni7Ge4

Alexandria ALEX

Alex-ID: agm005693445 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Ni7Ge4
Alex-ID
agm005693445
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.41
ų
Cell a
4.1251
Å
Cell b
8.0127
Å
Cell c
7.8432
Å
α angle
70.32
°
β angle
74.75
°
γ angle
75.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ni7Ge4
Pr
3.00 · 21.4%
Ni
7.00 · 50.0%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.5165
eV/atom
Corrected total energy
-80.5394
eV
Raw total energy
-80.5394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Pr3(NiGe)4 PrNi5 Pr(NiGe)2

Computed at

2023-06-29 17:28:49.166564

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: agm005693445).

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 agm005693445
data_agm005693445
_cell_length_a     4.12513
_cell_length_b     8.01270
_cell_length_c     7.84324
_cell_angle_alpha  70.32273
_cell_angle_beta   74.75343
_cell_angle_gamma  75.08344
_cell_volume       231.41104
_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 0.31673 0.18733 0.17922 1.00000
  Pr2 Pr 0.68327 0.81267 0.82078 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.32251 0.81197 0.54302 1.00000
  Ni2 Ni 0.50239 0.21982 0.77540 1.00000
  Ni3 Ni 0.87470 0.35307 0.89753 1.00000
  Ni4 Ni 0.67749 0.18803 0.45698 1.00000
  Ni5 Ni 0.12530 0.64693 0.10247 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.49761 0.78018 0.22460 1.00000
  Ge1 Ge 0.66917 0.47722 0.18444 1.00000
  Ge2 Ge 0.33083 0.52278 0.81556 1.00000
  Ge3 Ge 0.87929 0.89995 0.34147 1.00000
  Ge4 Ge 0.12071 0.10005 0.65853 1.00000
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