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Pa2Mn(Ni4Ge)3

Alexandria ALEX

Alex-ID: agm004492147 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Mn(Ni4Ge)3
Alex-ID
agm004492147
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
250.07
ų
Cell a
6.3404
Å
Cell b
6.3404
Å
Cell c
6.3404
Å
α angle
83.32
°
β angle
83.32
°
γ angle
83.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Mn(Ni4Ge)3
Pa
2.00 · 11.1%
Mn
1.00 · 5.6%
Ni
12.00 · 66.7%
Ge
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2369
eV/atom
Formation energy
-0.1535
eV/atom
Corrected total energy
-114.1887
eV
Raw total energy
-114.1887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6673
Total magnetisation
4.5424
μB

Additional Information

Prototype ID

AB2C3D12_106_spg166

Decomposition

Pa2(Ni3Ge)3 PaNi5 Mn3Ni5 Ni3Ge

Computed at

2022-06-20 13:07:01.412953

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: agm004492147).

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 agm004492147
data_agm004492147
_cell_length_a     6.34044
_cell_length_b     6.34044
_cell_length_c     6.34044
_cell_angle_alpha  83.31872
_cell_angle_beta   83.31872
_cell_angle_gamma  83.31872
_cell_volume       250.07321
_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 0.66423 0.66423 0.66423 1.00000
  Pa2 Pa 0.33577 0.33577 0.33577 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.39316 0.39316 0.89727 1.00000
  Ni2 Ni 0.80228 0.80228 0.30030 1.00000
  Ni3 Ni 0.30030 0.80228 0.80228 1.00000
  Ni4 Ni 0.89727 0.39316 0.39316 1.00000
  Ni5 Ni 0.80228 0.30030 0.80228 1.00000
  Ni6 Ni 0.39316 0.89727 0.39316 1.00000
  Ni7 Ni 0.60684 0.60684 0.10273 1.00000
  Ni8 Ni 0.19772 0.19772 0.69970 1.00000
  Ni9 Ni 0.69970 0.19772 0.19772 1.00000
  Ni10 Ni 0.10273 0.60684 0.60684 1.00000
  Ni11 Ni 0.19772 0.69970 0.19772 1.00000
  Ni12 Ni 0.60684 0.10273 0.60684 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.50000 1.00000
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