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Y2Pu2Mn3

Alexandria ALEX

Alex-ID: agm009735029 · Space group: C2/m (#12)

Basic Information

Formula
Y2Pu2Mn3
Alex-ID
agm009735029
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.42
ų
Cell a
3.7270
Å
Cell b
5.8997
Å
Cell c
7.0782
Å
α angle
99.46
°
β angle
90.04
°
γ angle
108.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Pu2Mn3
Y
2.00 · 28.6%
Pu
2.00 · 28.6%
Mn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-68.8597
eV
Raw total energy
-68.8597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
9.6121
Total magnetisation
4.5492
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

Y2PuMn2 Pu Mn

Computed at

2024-04-19 04:59:45.412892

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: agm009735029).

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 agm009735029
data_agm009735029
_cell_length_a     3.72699
_cell_length_b     5.89969
_cell_length_c     7.07820
_cell_angle_alpha  99.46196
_cell_angle_beta   90.04095
_cell_angle_gamma  108.42245
_cell_volume       145.42040
_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 0.36524 0.73038 0.65049 1.00000
  Y2 Y 0.63476 0.26962 0.34951 1.00000
  Pu1 Pu 0.34738 0.69468 0.12839 1.00000
  Pu2 Pu 0.65262 0.30532 0.87161 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.91784 0.83655 0.33908 1.00000
  Mn3 Mn 0.08216 0.16345 0.66092 1.00000
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