DyPuMn2(Fe8Ru3)2

Alexandria ALEX

Alex-ID: agm010551119 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

DyPuMn2(Fe8Ru3)2

Alex-ID

agm010551119

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

343.35

Å³

Cell a

6.4530

Cell b

6.4530

Cell c

12.1187

α angle

91.24

β angle

91.24

γ angle

42.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

DyPuMn2(Fe8Ru3)2

1.00 · 3.8%

2.00 · 7.7%

16.00 · 61.5%

6.00 · 23.1%

Energy & Stability

Energy above hull

0.0692

eV/atom

Formation energy

0.0169

eV/atom

Corrected total energy

-227.8947

Raw total energy

-227.8947

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

37.6695

Total magnetisation

12.0323

μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Pu2Fe3Ru DyRu2 Fe Mn MnRu3

Computed at

2024-06-24 11:45:51.676647

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: agm010551119).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010551119
data_agm010551119
_cell_length_a     6.45297
_cell_length_b     6.45297
_cell_length_c     12.11865
_cell_angle_alpha  91.23567
_cell_angle_beta   91.23567
_cell_angle_gamma  42.88906
_cell_volume       343.35023
_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 0.50135 0.50135 0.50060 1.00000
  Pu1 Pu 0.00204 0.00204 0.00062 1.00000
  Mn1 Mn 0.68274 0.68274 0.68195 1.00000
  Mn2 Mn 0.17340 0.17340 0.18039 1.00000
  Fe1 Fe 0.61667 0.61667 0.88202 1.00000
  Fe2 Fe 0.11372 0.11372 0.38567 1.00000
  Fe3 Fe 0.88634 0.88634 0.61124 1.00000
  Fe4 Fe 0.38280 0.38280 0.11643 1.00000
  Fe5 Fe 0.10765 0.10765 0.60555 1.00000
  Fe6 Fe 0.59672 0.59672 0.09900 1.00000
  Fe7 Fe 0.40229 0.40229 0.89955 1.00000
  Fe8 Fe 0.88995 0.88995 0.39172 1.00000
  Fe9 Fe 0.75048 0.25265 0.74977 1.00000
  Fe10 Fe 0.24534 0.75017 0.25044 1.00000
  Fe11 Fe 0.25265 0.75048 0.74977 1.00000
  Fe12 Fe 0.75017 0.24534 0.25044 1.00000
  Fe13 Fe 0.50091 0.99764 0.49999 1.00000
  Fe14 Fe 0.00116 0.49788 0.00035 1.00000
  Fe15 Fe 0.99764 0.50091 0.49999 1.00000
  Fe16 Fe 0.49788 0.00116 0.00035 1.00000
  Ru1 Ru 0.32225 0.32225 0.67914 1.00000
  Ru2 Ru 0.82095 0.82095 0.17466 1.00000
  Ru3 Ru 0.17869 0.17869 0.82154 1.00000
  Ru4 Ru 0.67573 0.67573 0.31689 1.00000
  Ru5 Ru 0.82976 0.82976 0.82807 1.00000
  Ru6 Ru 0.32072 0.32072 0.32386 1.00000

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