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HEAS Data Platform · Materials Science Database

PuMn2Ni3

Alexandria ALEX

Alex-ID: agm032801855 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PuMn2Ni3
Alex-ID
agm032801855
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
88.96
ų
Cell a
4.9629
Å
Cell b
4.9629
Å
Cell c
4.0753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMn2Ni3
Pu
1.00 · 16.7%
Mn
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2155
eV/atom
Formation energy
0.0420
eV/atom
Corrected total energy
-49.7710
eV
Raw total energy
-49.7710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.0088
Total magnetisation
12.2406
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

Mn3Ni5 Mn PuNi2

Computed at

2024-09-13 13:40:43.098022

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: agm032801855).

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 agm032801855
data_agm032801855
_cell_length_a     4.96288
_cell_length_b     4.96288
_cell_length_c     4.07526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.58651
_cell_volume       88.96325
_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 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.83720 0.16280 0.00000 1.00000
  Ni3 Ni 0.16280 0.83720 0.00000 1.00000
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