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PuMn3P2

Alexandria ALEX

Alex-ID: agm005809183 · Space group: C2/m (#12)

Basic Information

Formula
PuMn3P2
Alex-ID
agm005809183
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.29
ų
Cell a
3.7886
Å
Cell b
7.2154
Å
Cell c
7.0615
Å
α angle
115.77
°
β angle
90.00
°
γ angle
105.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMn3P2
Pu
2.00 · 16.7%
Mn
6.00 · 50.0%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.6495
eV/atom
Corrected total energy
-113.1147
eV
Raw total energy
-113.1147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
21.0237
Total magnetisation
8.5468
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Pu5Mn19P12 Pu4P3 Mn

Computed at

2023-08-24 07:45:53.054517

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: agm005809183).

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 agm005809183
data_agm005809183
_cell_length_a     3.78857
_cell_length_b     7.21545
_cell_length_c     7.06151
_cell_angle_alpha  115.76709
_cell_angle_beta   90.00000
_cell_angle_gamma  105.22035
_cell_volume       166.29073
_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 0.85536 0.71072 0.93925 1.00000
  Pu2 Pu 0.14464 0.28928 0.06075 1.00000
  Mn1 Mn 0.29749 0.59497 0.52945 1.00000
  Mn2 Mn 0.95393 0.90787 0.60694 1.00000
  Mn3 Mn 0.58812 0.17624 0.65231 1.00000
  Mn4 Mn 0.41188 0.82376 0.34769 1.00000
  Mn5 Mn 0.04607 0.09213 0.39306 1.00000
  Mn6 Mn 0.70251 0.40503 0.47055 1.00000
  P1 P 0.47232 0.94465 0.79408 1.00000
  P2 P 0.52768 0.05535 0.20592 1.00000
  P3 P 0.80784 0.61568 0.28884 1.00000
  P4 P 0.19216 0.38432 0.71116 1.00000
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