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DyPu2Mn3

Alexandria ALEX

Alex-ID: agm005705029 · Space group: Cmcm (#63)

Basic Information

Formula
DyPu2Mn3
Alex-ID
agm005705029
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.53
ų
Cell a
6.2373
Å
Cell b
6.0779
Å
Cell c
6.0779
Å
α angle
100.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu2Mn3
Dy
2.00 · 16.7%
Pu
4.00 · 33.3%
Mn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
0.1725
eV/atom
Corrected total energy
-119.4828
eV
Raw total energy
-119.4828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
20.8545
Total magnetisation
7.6637
μB

Additional Information

Prototype ID

AB2C3_1290_spg63

Decomposition

Dy2PuMn2 Pu Mn

Computed at

2023-08-22 19:11:33.563311

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: agm005705029).

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 agm005705029
data_agm005705029
_cell_length_a     6.23728
_cell_length_b     6.07788
_cell_length_c     6.07787
_cell_angle_alpha  100.53450
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.52512
_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
  Dy1 Dy 0.25000 0.30641 0.30641 1.00000
  Dy2 Dy 0.75000 0.69359 0.69359 1.00000
  Pu1 Pu 0.50000 0.78209 0.21790 1.00000
  Pu2 Pu 0.00000 0.78209 0.21790 1.00000
  Pu3 Pu 0.00000 0.21791 0.78210 1.00000
  Pu4 Pu 0.50000 0.21791 0.78210 1.00000
  Mn1 Mn 0.75000 0.49965 0.18019 1.00000
  Mn2 Mn 0.75000 0.18019 0.49965 1.00000
  Mn3 Mn 0.25000 0.50035 0.81981 1.00000
  Mn4 Mn 0.75000 0.07849 0.07849 1.00000
  Mn5 Mn 0.25000 0.92151 0.92151 1.00000
  Mn6 Mn 0.25000 0.81981 0.50035 1.00000
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