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Pa3Ni4Ge

Alexandria ALEX

Alex-ID: agm082289709 · Space group: Cmcm (#63)

Basic Information

Formula
Pa3Ni4Ge
Alex-ID
agm082289709
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
288.42
ų
Cell a
5.4866
Å
Cell b
5.4866
Å
Cell c
13.4842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ni4Ge
Pa
6.00 · 37.5%
Ni
8.00 · 50.0%
Ge
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.4403
eV/atom
Corrected total energy
-119.5428
eV
Raw total energy
-119.5428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1665_spg63

Decomposition

PaNi2 PaNiGe PaNi

Computed at

2025-02-25 05:11:17

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: agm082289709).

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 agm082289709
data_agm082289709
_cell_length_a     5.48663
_cell_length_b     5.48663
_cell_length_c     13.48425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.72115
_cell_volume       288.42031
_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 0.89815 0.10185 0.07772 1.00000
  Pa2 Pa 0.10185 0.89815 0.92228 1.00000
  Pa3 Pa 0.10185 0.89815 0.57772 1.00000
  Pa4 Pa 0.89815 0.10185 0.42228 1.00000
  Pa5 Pa 0.64760 0.35240 0.25000 1.00000
  Pa6 Pa 0.35240 0.64760 0.75000 1.00000
  Ni1 Ni 0.79699 0.20301 0.61626 1.00000
  Ni2 Ni 0.20301 0.79699 0.38374 1.00000
  Ni3 Ni 0.20301 0.79699 0.11626 1.00000
  Ni4 Ni 0.79699 0.20301 0.88374 1.00000
  Ni5 Ni 0.60145 0.39855 0.05529 1.00000
  Ni6 Ni 0.39855 0.60145 0.94471 1.00000
  Ni7 Ni 0.39855 0.60145 0.55529 1.00000
  Ni8 Ni 0.60145 0.39855 0.44471 1.00000
  Ge1 Ge 0.63642 0.36358 0.75000 1.00000
  Ge2 Ge 0.36358 0.63642 0.25000 1.00000
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