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Pa5Ni2Ge5

Alexandria ALEX

Alex-ID: agm005659816 · Space group: C2/m (#12)

Basic Information

Formula
Pa5Ni2Ge5
Alex-ID
agm005659816
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.03
ų
Cell a
4.0277
Å
Cell b
7.6024
Å
Cell c
8.6310
Å
α angle
90.71
°
β angle
76.51
°
γ angle
74.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Ni2Ge5
Pa
5.00 · 41.7%
Ni
2.00 · 16.7%
Ge
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.5020
eV/atom
Corrected total energy
-88.1726
eV
Raw total energy
-88.1726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.9586
Total magnetisation
0.0097
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Pa3Ni3Ge4 PaNiGe Pa5Ge4

Computed at

2023-06-19 05:29:37.174906

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: agm005659816).

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 agm005659816
data_agm005659816
_cell_length_a     4.02771
_cell_length_b     7.60240
_cell_length_c     8.63096
_cell_angle_alpha  90.70932
_cell_angle_beta   76.50685
_cell_angle_gamma  74.63917
_cell_volume       247.02987
_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 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.39869 0.29602 0.90660 1.00000
  Pa3 Pa 0.32627 0.04368 0.30378 1.00000
  Pa4 Pa 0.67373 0.95632 0.69622 1.00000
  Pa5 Pa 0.60131 0.70398 0.09340 1.00000
  Ni1 Ni 0.84494 0.53021 0.77992 1.00000
  Ni2 Ni 0.15506 0.46979 0.22008 1.00000
  Ge1 Ge 0.93061 0.76184 0.37694 1.00000
  Ge2 Ge 0.24344 0.69565 0.81747 1.00000
  Ge3 Ge 0.75656 0.30435 0.18253 1.00000
  Ge4 Ge 0.06939 0.23816 0.62306 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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