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YPu2Mn3

Alexandria ALEX

Alex-ID: agm034238204 · Space group: Cmmm (#65)

Basic Information

Formula
YPu2Mn3
Alex-ID
agm034238204
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
236.76
ų
Cell a
7.5889
Å
Cell b
7.5889
Å
Cell c
6.8019
Å
α angle
89.99
°
β angle
90.01
°
γ angle
37.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPu2Mn3
Y
2.00 · 16.7%
Pu
4.00 · 33.3%
Mn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
0.1539
eV/atom
Corrected total energy
-123.4242
eV
Raw total energy
-123.4242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
26.7964
Total magnetisation
6.4372
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

Y2PuMn2 Pu Mn

Computed at

2025-04-14 06:27:53

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: agm034238204).

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 agm034238204
data_agm034238204
_cell_length_a     7.58894
_cell_length_b     7.58894
_cell_length_c     6.80195
_cell_angle_alpha  89.98761
_cell_angle_beta   90.01239
_cell_angle_gamma  37.18516
_cell_volume       236.76327
_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 0.66577 0.66577 0.00000 1.00000
  Y2 Y 0.33423 0.33423 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.66685 0.66685 0.50000 1.00000
  Pu4 Pu 0.33315 0.33315 0.50000 1.00000
  Mn1 Mn 0.16647 0.16692 0.70394 1.00000
  Mn2 Mn 0.49943 0.50057 0.29735 1.00000
  Mn3 Mn 0.83353 0.83308 0.29606 1.00000
  Mn4 Mn 0.16692 0.16647 0.29606 1.00000
  Mn5 Mn 0.83308 0.83353 0.70394 1.00000
  Mn6 Mn 0.50057 0.49943 0.70265 1.00000
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