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Dy5Te5Pd

Alexandria ALEX

Alex-ID: agm003673592 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Te5Pd
Alex-ID
agm003673592
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.97
ų
Cell a
6.1499
Å
Cell b
7.5228
Å
Cell c
8.5856
Å
α angle
107.20
°
β angle
90.00
°
γ angle
114.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Te5Pd
Dy
5.00 · 45.5%
Te
5.00 · 45.5%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-1.2210
eV/atom
Corrected total energy
-57.3508
eV
Raw total energy
-57.3508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
10.5318
Total magnetisation
0.0931
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Dy3Pd4 Dy5Te6 DyPd

Computed at

2022-04-09 15:40:32.279944

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: agm003673592).

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 agm003673592
data_agm003673592
_cell_length_a     6.14988
_cell_length_b     7.52282
_cell_length_c     8.58562
_cell_angle_alpha  107.19532
_cell_angle_beta   90.00000
_cell_angle_gamma  114.12622
_cell_volume       342.96533
_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 0.84676 0.69352 0.15584 1.00000
  Dy2 Dy 0.84502 0.69004 0.68247 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.15498 0.30996 0.31753 1.00000
  Dy5 Dy 0.15324 0.30648 0.84416 1.00000
  Te1 Te 0.67965 0.35929 0.33360 1.00000
  Te2 Te 0.66515 0.33029 0.82600 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33485 0.66971 0.17400 1.00000
  Te5 Te 0.32035 0.64071 0.66640 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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