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PaNi3Ge2

Alexandria ALEX

Alex-ID: agm040442223 · Space group: C2/m (#12)

Basic Information

Formula
PaNi3Ge2
Alex-ID
agm040442223
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.27
ų
Cell a
8.0788
Å
Cell b
8.0788
Å
Cell c
9.2772
Å
α angle
73.15
°
β angle
106.85
°
γ angle
151.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNi3Ge2
Pa
3.00 · 16.7%
Ni
9.00 · 50.0%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.5220
eV/atom
Corrected total energy
-117.6504
eV
Raw total energy
-117.6504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Pa2(Ni3Ge)3 Pa(NiGe)2 Ni3Ge

Computed at

2024-12-22 13:46:45

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: agm040442223).

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 agm040442223
data_agm040442223
_cell_length_a     8.07882
_cell_length_b     8.07882
_cell_length_c     9.27723
_cell_angle_alpha  73.15360
_cell_angle_beta   106.84640
_cell_angle_gamma  151.77578
_cell_volume       273.27094
_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
  Pa1 Pa 0.84268 0.15732 0.29217 1.00000
  Pa2 Pa 0.15732 0.84268 0.70783 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.95557 0.04443 0.64122 1.00000
  Ni2 Ni 0.04443 0.95557 0.35878 1.00000
  Ni3 Ni 0.78661 0.21339 0.61649 1.00000
  Ni4 Ni 0.21339 0.78661 0.38351 1.00000
  Ni5 Ni 0.37627 0.62373 0.80967 1.00000
  Ni6 Ni 0.62373 0.37627 0.19033 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Ni8 Ni 0.66623 0.33377 0.95400 1.00000
  Ni9 Ni 0.33377 0.66623 0.04600 1.00000
  Ge1 Ge 0.80032 0.19968 0.88451 1.00000
  Ge2 Ge 0.19968 0.80032 0.11549 1.00000
  Ge3 Ge 0.52608 0.47392 0.77171 1.00000
  Ge4 Ge 0.47392 0.52608 0.22829 1.00000
  Ge5 Ge 0.64227 0.35773 0.45385 1.00000
  Ge6 Ge 0.35773 0.64227 0.54615 1.00000
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