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Y2Pu3Mn2

Alexandria ALEX

Alex-ID: agm009694885 · Space group: C2/m (#12)

Basic Information

Formula
Y2Pu3Mn2
Alex-ID
agm009694885
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.89
ų
Cell a
4.4567
Å
Cell b
5.6895
Å
Cell c
6.9684
Å
α angle
80.62
°
β angle
71.34
°
γ angle
66.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Pu3Mn2
Y
2.00 · 28.6%
Pu
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
0.2314
eV/atom
Corrected total energy
-72.6412
eV
Raw total energy
-72.6412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.8496
Total magnetisation
5.3922
μB

Additional Information

Prototype ID

A2B2C3_99_spg12

Decomposition

Y2PuMn2 Pu

Computed at

2024-04-19 00:58:16.081875

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: agm009694885).

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 agm009694885
data_agm009694885
_cell_length_a     4.45668
_cell_length_b     5.68950
_cell_length_c     6.96844
_cell_angle_alpha  80.62372
_cell_angle_beta   71.34418
_cell_angle_gamma  66.93921
_cell_volume       153.88841
_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
  Y1 Y 0.80188 0.78017 0.61593 1.00000
  Y2 Y 0.19812 0.21983 0.38407 1.00000
  Pu1 Pu 0.74199 0.46895 0.04704 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.25801 0.53105 0.95296 1.00000
  Mn1 Mn 0.51966 0.62635 0.33444 1.00000
  Mn2 Mn 0.48034 0.37365 0.66556 1.00000
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