Navigation

HEAS Data Platform · Materials Science Database

Pu2Zr3Mn2

Alexandria ALEX

Alex-ID: agm009097966 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Zr3Mn2
Alex-ID
agm009097966
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.29
ų
Cell a
5.3811
Å
Cell b
5.3811
Å
Cell c
8.5100
Å
α angle
82.36
°
β angle
82.36
°
γ angle
34.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zr3Mn2
Pu
2.00 · 28.6%
Zr
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
0.0988
eV/atom
Corrected total energy
-71.9561
eV
Raw total energy
-71.9561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
11.1891
Total magnetisation
5.8456
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

ZrMn2 Pu Zr

Computed at

2024-05-29 22:26:22.890757

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: agm009097966).

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 agm009097966
data_agm009097966
_cell_length_a     5.38109
_cell_length_b     5.38109
_cell_length_c     8.50997
_cell_angle_alpha  82.35541
_cell_angle_beta   82.35541
_cell_angle_gamma  34.52400
_cell_volume       138.29488
_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 0.88022 0.88022 0.23236 1.00000
  Pu2 Pu 0.11978 0.11978 0.76764 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.62541 0.62541 0.10974 1.00000
  Zr3 Zr 0.37459 0.37459 0.89026 1.00000
  Mn1 Mn 0.78495 0.78495 0.61368 1.00000
  Mn2 Mn 0.21505 0.21505 0.38632 1.00000
Get direct link