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DyCo2H8Pd

Alexandria ALEX

Alex-ID: agm007431323 · Space group: P-1 (#2)

Basic Information

Formula
DyCo2H8Pd
Alex-ID
agm007431323
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
95.52
ų
Cell a
4.6091
Å
Cell b
4.1090
Å
Cell c
5.0866
Å
α angle
87.19
°
β angle
96.78
°
γ angle
91.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCo2H8Pd
Dy
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.2367
eV/atom
Corrected total energy
-52.8021
eV
Raw total energy
-52.8021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_412_spg2

Decomposition

CoH DyCoH6 HPd

Computed at

2024-03-05 20:59:02.367964

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: agm007431323).

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 agm007431323
data_agm007431323
_cell_length_a     4.60912
_cell_length_b     4.10900
_cell_length_c     5.08659
_cell_angle_alpha  87.18848
_cell_angle_beta   96.77955
_cell_angle_gamma  91.69482
_cell_volume       95.51827
_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 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.47216 0.04332 0.74325 1.00000
  Co2 Co 0.52784 0.95668 0.25675 1.00000
  H1 H 0.86586 0.02422 0.32001 1.00000
  H2 H 0.37611 0.22312 0.00158 1.00000
  H3 H 0.25475 0.71593 0.17431 1.00000
  H4 H 0.13414 0.97578 0.67999 1.00000
  H5 H 0.62389 0.77688 0.99842 1.00000
  H6 H 0.74525 0.28407 0.82569 1.00000
  H7 H 0.52757 0.74879 0.53575 1.00000
  H8 H 0.47243 0.25121 0.46425 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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