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Pa3Ni3Ge4

Alexandria ALEX

Alex-ID: agm005679833 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Pa3Ni3Ge4
Alex-ID
agm005679833
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
365.43
ų
Cell a
7.8009
Å
Cell b
7.8009
Å
Cell c
7.8009
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ni3Ge4
Pa
6.00 · 30.0%
Ni
6.00 · 30.0%
Ge
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6418
eV/atom
Corrected total energy
-141.7407
eV
Raw total energy
-141.7407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.4180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Pa3Ni3Ge4

Computed at

2023-06-30 12:34:43.893848

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: agm005679833).

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 agm005679833
data_agm005679833
_cell_length_a     7.80087
_cell_length_b     7.80087
_cell_length_c     7.80087
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       365.43233
_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 0.62500 0.75000 0.87500 1.00000
  Pa2 Pa 0.87500 0.25000 0.62500 1.00000
  Pa3 Pa 0.12500 0.37500 0.25000 1.00000
  Pa4 Pa 0.37500 0.12500 0.75000 1.00000
  Pa5 Pa 0.25000 0.87500 0.12500 1.00000
  Pa6 Pa 0.75000 0.62500 0.37500 1.00000
  Ni1 Ni 0.12500 0.75000 0.37500 1.00000
  Ni2 Ni 0.37500 0.25000 0.12500 1.00000
  Ni3 Ni 0.62500 0.87500 0.25000 1.00000
  Ni4 Ni 0.87500 0.62500 0.75000 1.00000
  Ni5 Ni 0.25000 0.37500 0.62500 1.00000
  Ni6 Ni 0.75000 0.12500 0.87500 1.00000
  Ge1 Ge 1.00000 0.00000 0.33520 1.00000
  Ge2 Ge 0.50000 0.33520 0.50000 1.00000
  Ge3 Ge 0.66480 0.16480 0.16480 1.00000
  Ge4 Ge 1.00000 0.00000 0.83520 1.00000
  Ge5 Ge 0.83520 0.50000 1.00000 1.00000
  Ge6 Ge 0.50000 0.83520 0.50000 1.00000
  Ge7 Ge 0.33520 0.50000 1.00000 1.00000
  Ge8 Ge 0.16480 0.66480 0.66480 1.00000
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