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Ca(Dy2Pd)4

Alexandria ALEX

Alex-ID: agm097679197 · Space group: Pm (#6)

Basic Information

Formula
Ca(Dy2Pd)4
Alex-ID
agm097679197
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
346.55
ų
Cell a
3.7457
Å
Cell b
10.6317
Å
Cell c
10.1454
Å
α angle
59.07
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Dy2Pd)4
Ca
1.00 · 7.7%
Dy
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.5230
eV/atom
Corrected total energy
-66.4025
eV
Raw total energy
-66.4025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.8114
Total magnetisation
1.1329
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Dy3Pd DyPd Ca

Computed at

2025-06-07 06:49:04

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: agm097679197).

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 agm097679197
data_agm097679197
_cell_length_a     3.74567
_cell_length_b     10.63174
_cell_length_c     10.14540
_cell_angle_alpha  59.06649
_cell_angle_beta   90.00106
_cell_angle_gamma  90.01709
_cell_volume       346.55379
_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
  Ca1 Ca 0.27008 0.00274 0.05600 1.00000
  Dy1 Dy 0.76949 0.11021 0.29907 1.00000
  Dy2 Dy 0.26908 0.69231 0.00071 1.00000
  Dy3 Dy 0.76919 0.71441 0.67079 1.00000
  Dy4 Dy 0.76917 0.27637 0.69386 1.00000
  Dy5 Dy 0.76920 0.66621 0.34844 1.00000
  Dy6 Dy 0.26877 0.37149 0.36080 1.00000
  Dy7 Dy 0.26853 0.38808 0.93826 1.00000
  Dy8 Dy 0.26979 0.01382 0.63247 1.00000
  Pd1 Pd 0.76970 0.93217 0.87369 1.00000
  Pd2 Pd 0.76864 0.45136 0.10896 1.00000
  Pd3 Pd 0.26907 0.52374 0.60633 1.00000
  Pd4 Pd 0.26930 0.85710 0.41062 1.00000
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