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Dy2Tm3Pd4

Alexandria ALEX

Alex-ID: agm005684545 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy2Tm3Pd4
Alex-ID
agm005684545
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
414.65
ų
Cell a
7.6507
Å
Cell b
7.5712
Å
Cell c
7.5658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm3Pd4
Dy
4.00 · 22.2%
Tm
6.00 · 33.3%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.8410
eV/atom
Corrected total energy
-101.9251
eV
Raw total energy
-101.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

TmPd Dy3Pd DyPd

Computed at

2023-06-27 21:55:08.209620

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: agm005684545).

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 agm005684545
data_agm005684545
_cell_length_a     7.65066
_cell_length_b     7.57125
_cell_length_c     7.56582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.88931
_cell_volume       414.64906
_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 0.58079 0.19457 0.32194 1.00000
  Dy2 Dy 0.91921 0.80543 0.82194 1.00000
  Dy3 Dy 0.41921 0.80543 0.67806 1.00000
  Dy4 Dy 0.08079 0.19457 0.17806 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.74938 0.24171 0.83585 1.00000
  Tm4 Tm 0.75062 0.75829 0.33585 1.00000
  Tm5 Tm 0.25062 0.75829 0.16415 1.00000
  Tm6 Tm 0.24938 0.24171 0.66415 1.00000
  Pd1 Pd 0.86015 0.08864 0.53690 1.00000
  Pd2 Pd 0.63985 0.91136 0.03690 1.00000
  Pd3 Pd 0.13985 0.91136 0.46310 1.00000
  Pd4 Pd 0.36015 0.08864 0.96310 1.00000
  Pd5 Pd 0.86948 0.49650 0.13303 1.00000
  Pd6 Pd 0.63052 0.50350 0.63303 1.00000
  Pd7 Pd 0.13052 0.50350 0.86697 1.00000
  Pd8 Pd 0.36948 0.49650 0.36697 1.00000
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