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Pu2MnNi3Ge4

Alexandria ALEX

Alex-ID: agm034384366 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pu2MnNi3Ge4
Alex-ID
agm034384366
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
168.21
ų
Cell a
4.0468
Å
Cell b
4.0468
Å
Cell c
10.2710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MnNi3Ge4
Pu
2.00 · 20.0%
Mn
1.00 · 10.0%
Ni
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.4315
eV/atom
Corrected total energy
-77.9696
eV
Raw total energy
-77.9696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5548
Total magnetisation
13.9603
μB

Additional Information

Prototype ID

AB2C3D4_8_spg115

Decomposition

Pu(MnGe)6 Pu4Mn7Ge6 Pu2Ni3Ge5 Pu(NiGe)2

Computed at

2025-01-05 18:25:30

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: agm034384366).

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 agm034384366
data_agm034384366
_cell_length_a     4.04684
_cell_length_b     4.04684
_cell_length_c     10.27101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.20765
_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
  Pu1 Pu 0.50000 0.00000 0.74442 1.00000
  Pu2 Pu 0.00000 0.50000 0.25558 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.50000 0.86877 1.00000
  Ge2 Ge 0.50000 0.00000 0.38139 1.00000
  Ge3 Ge 0.50000 0.00000 0.13123 1.00000
  Ge4 Ge 0.00000 0.50000 0.61861 1.00000
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