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Pu2Mn2O7

Alexandria ALEX

Alex-ID: agm002232003 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Mn2O7
Alex-ID
agm002232003
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.96
ų
Cell a
5.4556
Å
Cell b
5.8547
Å
Cell c
5.8547
Å
α angle
112.04
°
β angle
94.04
°
γ angle
94.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Mn2O7
Mn
2.00 · 18.2%
O
7.00 · 63.6%
Pu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-2.7060
eV/atom
Corrected total energy
-111.4760
eV
Raw total energy
-103.1983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
9.7620
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

Mn2O3 PuO2

Computed at

2018-12-29 04:43:47

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: agm002232003).

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 agm002232003
data_agm002232003
_cell_length_a     5.45564
_cell_length_b     5.85470
_cell_length_c     5.85470
_cell_angle_alpha  112.04178
_cell_angle_beta   94.03823
_cell_angle_gamma  94.03823
_cell_volume       171.95610
_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
  Mn1 Mn 0.59889 0.74354 0.74354 1.00000
  Mn2 Mn 0.40111 0.25646 0.25646 1.00000
  O1 O 0.80345 0.94677 0.58993 1.00000
  O2 O 0.80345 0.58993 0.94677 1.00000
  O3 O 0.25313 0.56670 0.56670 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.74687 0.43330 0.43330 1.00000
  O6 O 0.19655 0.41007 0.05323 1.00000
  O7 O 0.19655 0.05323 0.41007 1.00000
  Pu1 Pu 0.00000 0.31677 0.68323 1.00000
  Pu2 Pu 0.00000 0.68323 0.31677 1.00000
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