Navigation

HEAS Data Platform · Materials Science Database

Dy3(PuMn)2

Alexandria ALEX

Alex-ID: agm009351621 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(PuMn)2
Alex-ID
agm009351621
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.02
ų
Cell a
3.5336
Å
Cell b
6.0464
Å
Cell c
8.2514
Å
α angle
77.18
°
β angle
90.00
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(PuMn)2
Dy
3.00 · 42.9%
Pu
2.00 · 28.6%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
0.0924
eV/atom
Corrected total energy
-60.1672
eV
Raw total energy
-60.1672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.4947
Total magnetisation
7.3589
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

Dy Dy2PuMn2 Pu

Computed at

2024-03-21 13:52:30.587747

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: agm009351621).

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 agm009351621
data_agm009351621
_cell_length_a     3.53355
_cell_length_b     6.04644
_cell_length_c     8.25143
_cell_angle_alpha  77.18342
_cell_angle_beta   90.00105
_cell_angle_gamma  73.02705
_cell_volume       164.01822
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.11639 0.76727 0.41569 1.00000
  Dy3 Dy 0.88361 0.23273 0.58431 1.00000
  Pu1 Pu 0.23780 0.52340 0.83541 1.00000
  Pu2 Pu 0.76220 0.47660 0.16459 1.00000
  Mn1 Mn 0.59380 0.81127 0.72822 1.00000
  Mn2 Mn 0.40620 0.18873 0.27178 1.00000
Get direct link