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Dy2Pu2Zr2Mn

Alexandria ALEX

Alex-ID: agm011635596 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Pu2Zr2Mn
Alex-ID
agm011635596
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.58
ų
Cell a
6.3843
Å
Cell b
6.3843
Å
Cell c
8.4282
Å
α angle
79.14
°
β angle
79.14
°
γ angle
30.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Pu2Zr2Mn
Dy
2.00 · 28.6%
Pu
2.00 · 28.6%
Zr
2.00 · 28.6%
Mn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
0.1517
eV/atom
Corrected total energy
-63.0752
eV
Raw total energy
-63.0752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
17.6654
Total magnetisation
11.7169
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Dy Zr Pu ZrMn2

Computed at

2024-06-24 11:46:10.681087

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: agm011635596).

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 agm011635596
data_agm011635596
_cell_length_a     6.38428
_cell_length_b     6.38428
_cell_length_c     8.42819
_cell_angle_alpha  79.14019
_cell_angle_beta   79.14019
_cell_angle_gamma  30.41681
_cell_volume       170.57507
_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 0.80339 0.80339 0.14917 1.00000
  Dy2 Dy 0.19661 0.19661 0.85083 1.00000
  Pu1 Pu 0.37116 0.37116 0.47675 1.00000
  Pu2 Pu 0.62884 0.62884 0.52325 1.00000
  Zr1 Zr 0.05150 0.05150 0.21525 1.00000
  Zr2 Zr 0.94850 0.94850 0.78475 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
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