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DyCd(H3Pt)2

Alexandria ALEX

Alex-ID: agm007456953 · Space group: C2/c (#15)

Basic Information

Formula
DyCd(H3Pt)2
Alex-ID
agm007456953
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.32
ų
Cell a
6.1562
Å
Cell b
6.1562
Å
Cell c
5.9693
Å
α angle
79.50
°
β angle
79.50
°
γ angle
105.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCd(H3Pt)2
Dy
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.3644
eV/atom
Corrected total energy
-81.5706
eV
Raw total energy
-81.5706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_556_spg15

Decomposition

DyH3Pt DyH6Pt Dy(H3Pt)4 Cd2Pt

Computed at

2024-03-26 05:11:49.746360

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: agm007456953).

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 agm007456953
data_agm007456953
_cell_length_a     6.15616
_cell_length_b     6.15616
_cell_length_c     5.96934
_cell_angle_alpha  79.50250
_cell_angle_beta   79.50250
_cell_angle_gamma  105.95069
_cell_volume       207.32257
_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 0.83656 0.16344 0.25000 1.00000
  Dy2 Dy 0.16344 0.83656 0.75000 1.00000
  Cd1 Cd 0.37813 0.62187 0.25000 1.00000
  Cd2 Cd 0.62187 0.37813 0.75000 1.00000
  H1 H 0.43724 0.95685 0.38289 1.00000
  H2 H 0.04315 0.56276 0.11711 1.00000
  H3 H 0.56276 0.04315 0.61711 1.00000
  H4 H 0.95685 0.43724 0.88289 1.00000
  H5 H 0.17664 0.18508 0.46881 1.00000
  H6 H 0.81492 0.82336 0.03119 1.00000
  H7 H 0.82336 0.81492 0.53119 1.00000
  H8 H 0.18508 0.17664 0.96881 1.00000
  H9 H 0.53737 0.32451 0.13278 1.00000
  H10 H 0.67549 0.46263 0.36722 1.00000
  H11 H 0.46263 0.67549 0.86722 1.00000
  H12 H 0.32451 0.53737 0.63278 1.00000
  Pt1 Pt 0.07979 0.31120 0.68202 1.00000
  Pt2 Pt 0.68880 0.92021 0.81798 1.00000
  Pt3 Pt 0.92021 0.68880 0.31798 1.00000
  Pt4 Pt 0.31120 0.07979 0.18202 1.00000
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