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Dy3Pu3Mn2

Alexandria ALEX

Alex-ID: agm009701460 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Dy3Pu3Mn2
Alex-ID
agm009701460
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
370.95
ų
Cell a
3.6740
Å
Cell b
8.1016
Å
Cell c
12.4626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Pu3Mn2
Dy
6.00 · 37.5%
Pu
6.00 · 37.5%
Mn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
0.1814
eV/atom
Corrected total energy
-147.3896
eV
Raw total energy
-147.3896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
33.7098
Total magnetisation
1.6883
μB

Additional Information

Prototype ID

A2B3C3_1737_spg12

Decomposition

Dy Dy2PuMn2 Pu

Computed at

2024-03-29 18:37:07

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: agm009701460).

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 agm009701460
data_agm009701460
_cell_length_a     3.67400
_cell_length_b     8.10158
_cell_length_c     12.46262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.95243
_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 0.50000 0.33919 0.28710 1.00000
  Dy2 Dy 0.00000 0.66081 0.78710 1.00000
  Dy3 Dy 0.50000 0.33919 0.71290 1.00000
  Dy4 Dy 0.00000 0.66081 0.21290 1.00000
  Dy5 Dy 0.00000 0.57844 0.50000 1.00000
  Dy6 Dy 0.50000 0.42156 0.00000 1.00000
  Pu1 Pu 0.00000 0.99265 0.35704 1.00000
  Pu2 Pu 0.50000 0.00735 0.85704 1.00000
  Pu3 Pu 0.00000 0.99265 0.64296 1.00000
  Pu4 Pu 0.50000 0.00735 0.14296 1.00000
  Pu5 Pu 0.50000 0.15216 0.50000 1.00000
  Pu6 Pu 0.00000 0.84784 0.00000 1.00000
  Mn1 Mn 0.00000 0.19198 0.88789 1.00000
  Mn2 Mn 0.50000 0.80802 0.38789 1.00000
  Mn3 Mn 0.00000 0.19198 0.11211 1.00000
  Mn4 Mn 0.50000 0.80802 0.61211 1.00000
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