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Pu5(TiMn)2

Alexandria ALEX

Alex-ID: agm009674440 · Space group: C2/m (#12)

Basic Information

Formula
Pu5(TiMn)2
Alex-ID
agm009674440
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.26
ų
Cell a
7.3519
Å
Cell b
7.3519
Å
Cell c
7.4135
Å
α angle
76.90
°
β angle
76.90
°
γ angle
25.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(TiMn)2
Pu
5.00 · 55.6%
Ti
2.00 · 22.2%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2272
eV/atom
Formation energy
0.1200
eV/atom
Corrected total energy
-104.7086
eV
Raw total energy
-104.7086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9692
Total magnetisation
-13.0604
μB

Additional Information

Prototype ID

A2B2C5_700_spg2

Decomposition

TiMn Pu

Computed at

2024-04-20 08:34:39.319895

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: agm009674440).

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 agm009674440
data_agm009674440
_cell_length_a     7.35189
_cell_length_b     7.35189
_cell_length_c     7.41354
_cell_angle_alpha  76.90444
_cell_angle_beta   76.90444
_cell_angle_gamma  25.41317
_cell_volume       167.25678
_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 0.63903 0.63903 0.03005 1.00000
  Pu2 Pu 0.36097 0.36097 0.96995 1.00000
  Pu3 Pu 0.75437 0.75437 0.32236 1.00000
  Pu4 Pu 0.24563 0.24563 0.67764 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.55485 0.55485 0.64148 1.00000
  Ti2 Ti 0.44515 0.44515 0.35852 1.00000
  Mn1 Mn 0.91108 0.91108 0.63844 1.00000
  Mn2 Mn 0.08892 0.08892 0.36156 1.00000
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