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DyTm5Pd2

Alexandria ALEX

Alex-ID: agm006018749 · Space group: Cmcm (#63)

Basic Information

Formula
DyTm5Pd2
Alex-ID
agm006018749
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
430.53
ų
Cell a
3.7248
Å
Cell b
6.7396
Å
Cell c
17.8451
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm5Pd2
Dy
2.00 · 12.5%
Tm
10.00 · 62.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.3898
eV/atom
Corrected total energy
-80.9301
eV
Raw total energy
-80.9301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
18.7207
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C5_488_spg63

Decomposition

Dy5Tm DyTm5 Tm2Pd

Computed at

2023-09-03 14:59:10

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: agm006018749).

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 agm006018749
data_agm006018749
_cell_length_a     3.72481
_cell_length_b     6.73955
_cell_length_c     17.84508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.04186
_cell_volume       430.53106
_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 0.67528 0.35056 0.75000 1.00000
  Dy2 Dy 0.32472 0.64944 0.25000 1.00000
  Tm1 Tm 0.94781 0.89561 0.90582 1.00000
  Tm2 Tm 0.94781 0.89561 0.59418 1.00000
  Tm3 Tm 0.33814 0.67628 0.45171 1.00000
  Tm4 Tm 0.33814 0.67628 0.04829 1.00000
  Tm5 Tm 0.58951 0.17901 0.25000 1.00000
  Tm6 Tm 0.41049 0.82099 0.75000 1.00000
  Tm7 Tm 0.66186 0.32372 0.54829 1.00000
  Tm8 Tm 0.66186 0.32372 0.95171 1.00000
  Tm9 Tm 0.05219 0.10439 0.09418 1.00000
  Tm10 Tm 0.05219 0.10439 0.40582 1.00000
  Pd1 Pd 0.72707 0.45413 0.36829 1.00000
  Pd2 Pd 0.72707 0.45413 0.13171 1.00000
  Pd3 Pd 0.27293 0.54587 0.63171 1.00000
  Pd4 Pd 0.27293 0.54587 0.86829 1.00000
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