Navigation

HEAS Data Platform · Materials Science Database

Dy2TePd

Alexandria ALEX

Alex-ID: agm005757487 · Space group: Cmcm (#63)

Basic Information

Formula
Dy2TePd
Alex-ID
agm005757487
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
208.02
ų
Cell a
4.5161
Å
Cell b
3.9911
Å
Cell c
11.7126
Å
α angle
99.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TePd
Dy
4.00 · 50.0%
Te
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-1.0760
eV/atom
Corrected total energy
-43.6919
eV
Raw total energy
-43.6919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1035
eV
DOS at Fermi level
6.3668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

DyTe DyPd

Computed at

2023-07-13 07:09:03.322503

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: agm005757487).

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 agm005757487
data_agm005757487
_cell_length_a     4.51611
_cell_length_b     3.99109
_cell_length_c     11.71259
_cell_angle_alpha  99.80969
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.02304
_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 0.75000 0.66474 0.32948 1.00000
  Dy2 Dy 0.25000 0.33526 0.67052 1.00000
  Dy3 Dy 0.75000 0.94193 0.88386 1.00000
  Dy4 Dy 0.25000 0.05807 0.11614 1.00000
  Te1 Te 0.25000 0.19506 0.39012 1.00000
  Te2 Te 0.75000 0.80494 0.60988 1.00000
  Pd1 Pd 0.25000 0.45980 0.91961 1.00000
  Pd2 Pd 0.75000 0.54020 0.08039 1.00000
Get direct link