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Pa3(NiGe)4

Alexandria ALEX

Alex-ID: agm008908340 · Space group: Immm (#71)

Basic Information

Formula
Pa3(NiGe)4
Alex-ID
agm008908340
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
188.38
ų
Cell a
7.9352
Å
Cell b
7.9352
Å
Cell c
7.9352
Å
α angle
149.30
°
β angle
131.91
°
γ angle
58.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(NiGe)4
Pa
3.00 · 27.3%
Ni
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.5907
eV/atom
Corrected total energy
-76.5989
eV
Raw total energy
-76.5989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1429
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_366_spg2

Decomposition

Pa(NiGe)2 Pa3Ni3Ge4 Pa2Ni7

Computed at

2024-04-22 19:57:30.505117

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: agm008908340).

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 agm008908340
data_agm008908340
_cell_length_a     7.93522
_cell_length_b     7.93522
_cell_length_c     7.93522
_cell_angle_alpha  149.30404
_cell_angle_beta   131.91403
_cell_angle_gamma  58.13612
_cell_volume       188.38057
_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 0.86547 0.36547 0.50000 1.00000
  Pa2 Pa 0.13453 0.63453 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.47198 0.16854 0.30343 1.00000
  Ni2 Ni 0.13489 0.83146 0.30343 1.00000
  Ni3 Ni 0.52802 0.83146 0.69657 1.00000
  Ni4 Ni 0.86511 0.16854 0.69657 1.00000
  Ge1 Ge 0.28767 0.28767 0.00000 1.00000
  Ge2 Ge 0.71233 0.71233 0.00000 1.00000
  Ge3 Ge 0.80582 0.00000 0.80582 1.00000
  Ge4 Ge 0.19418 0.00000 0.19418 1.00000
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