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Dy2YTmPd4

Alexandria ALEX

Alex-ID: agm034263656 · Space group: Amm2 (#38)

Basic Information

Formula
Dy2YTmPd4
Alex-ID
agm034263656
Elements
4
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
180.00
ų
Cell a
7.2205
Å
Cell b
7.2205
Å
Cell c
6.8047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2YTmPd4
Dy
2.00 · 25.0%
Y
1.00 · 12.5%
Tm
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.8984
eV/atom
Corrected total energy
-48.1008
eV
Raw total energy
-48.1008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
2.9603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1285_spg2

Decomposition

DyYPd2 DyPd TmPd

Computed at

2025-02-06 19:52:30

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: agm034263656).

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 agm034263656
data_agm034263656
_cell_length_a     7.22053
_cell_length_b     7.22053
_cell_length_c     6.80473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.51103
_cell_volume       180.00137
_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 0.11963 0.88037 0.50000 1.00000
  Dy2 Dy 0.85728 0.14272 0.50000 1.00000
  Y1 Y 0.32682 0.67318 0.00000 1.00000
  Tm1 Tm 0.06393 0.93607 0.00000 1.00000
  Pd1 Pd 0.48550 0.51450 0.28768 1.00000
  Pd2 Pd 0.69735 0.30265 0.78984 1.00000
  Pd3 Pd 0.69735 0.30265 0.21016 1.00000
  Pd4 Pd 0.48550 0.51450 0.71232 1.00000
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