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DyTm3Pd

Alexandria ALEX

Alex-ID: agm003725713 · Space group: C2/m (#12)

Basic Information

Formula
DyTm3Pd
Alex-ID
agm003725713
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.52
ų
Cell a
7.0917
Å
Cell b
7.0917
Å
Cell c
7.4479
Å
α angle
104.09
°
β angle
115.05
°
γ angle
107.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm3Pd
Dy
2.00 · 20.0%
Tm
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-0.2727
eV/atom
Corrected total energy
-49.1488
eV
Raw total energy
-49.1488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
15.3409
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

ABC3_3521_spg2

Decomposition

Dy5Tm DyTm5 Tm2Pd

Computed at

2022-04-16 13:38:34.781593

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: agm003725713).

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 agm003725713
data_agm003725713
_cell_length_a     7.09170
_cell_length_b     7.09170
_cell_length_c     7.44792
_cell_angle_alpha  104.08842
_cell_angle_beta   115.05117
_cell_angle_gamma  107.43702
_cell_volume       292.52368
_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 0.70308 0.07453 0.77760 1.00000
  Dy2 Dy 0.29692 0.92547 0.22240 1.00000
  Tm1 Tm 0.83552 0.01013 0.24386 1.00000
  Tm2 Tm 0.23373 0.40834 0.24386 1.00000
  Tm3 Tm 0.76627 0.59166 0.75614 1.00000
  Tm4 Tm 0.72801 0.45934 0.18735 1.00000
  Tm5 Tm 0.16448 0.98987 0.75614 1.00000
  Tm6 Tm 0.27199 0.54066 0.81265 1.00000
  Pd1 Pd 0.64995 0.76658 0.41652 1.00000
  Pd2 Pd 0.35005 0.23342 0.58348 1.00000
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