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YPuMn

Alexandria ALEX

Alex-ID: agm015885477 · Space group: P2_1/m (#11)

Basic Information

Formula
YPuMn
Alex-ID
agm015885477
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
139.63
ų
Cell a
5.6486
Å
Cell b
4.3742
Å
Cell c
5.8053
Å
α angle
90.00
°
β angle
103.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPuMn
Y
2.00 · 33.3%
Pu
2.00 · 33.3%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-59.7943
eV
Raw total energy
-59.7943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
8.9280
Total magnetisation
7.8602
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Y2PuMn2 Pu

Computed at

2025-04-14 12:03:40

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: agm015885477).

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 agm015885477
data_agm015885477
_cell_length_a     5.64859
_cell_length_b     4.37415
_cell_length_c     5.80535
_cell_angle_alpha  90.00000
_cell_angle_beta   103.22298
_cell_angle_gamma  90.00000
_cell_volume       139.63441
_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 0.43642 0.75000 0.23558 1.00000
  Y2 Y 0.56358 0.25000 0.76442 1.00000
  Pu1 Pu 0.95350 0.25000 0.31222 1.00000
  Pu2 Pu 0.04650 0.75000 0.68778 1.00000
  Mn1 Mn 0.88635 0.75000 0.04155 1.00000
  Mn2 Mn 0.11365 0.25000 0.95845 1.00000
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