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Dy5TmPd6

Alexandria ALEX

Alex-ID: agm006113055 · Space group: Cmmm (#65)

Basic Information

Formula
Dy5TmPd6
Alex-ID
agm006113055
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
257.08
ų
Cell a
5.0042
Å
Cell b
6.8669
Å
Cell c
7.8886
Å
α angle
90.00
°
β angle
71.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5TmPd6
Tm
1.00 · 8.3%
Pd
6.00 · 50.0%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.8928
eV/atom
Corrected total energy
-69.3613
eV
Raw total energy
-69.3613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.6808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TmPd DyPd

Computed at

2023-09-03 01:40:42.077046

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: agm006113055).

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 agm006113055
data_agm006113055
_cell_length_a     5.00416
_cell_length_b     6.86686
_cell_length_c     7.88857
_cell_angle_alpha  89.99937
_cell_angle_beta   71.50768
_cell_angle_gamma  89.99802
_cell_volume       257.07739
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.83530 0.75132 0.32944 1.00000
  Pd2 Pd 0.83526 0.24868 0.32944 1.00000
  Pd3 Pd 0.50001 0.24653 1.00000 1.00000
  Pd4 Pd 0.49999 0.75347 0.00000 1.00000
  Pd5 Pd 0.16474 0.75132 0.67056 1.00000
  Pd6 Pd 0.16470 0.24868 0.67056 1.00000
  Dy1 Dy 0.66685 0.50000 0.66631 1.00000
  Dy2 Dy 0.33358 1.00000 0.33284 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66642 0.00000 0.66716 1.00000
  Dy5 Dy 0.33315 0.50000 0.33369 1.00000
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