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Dy(H3Pt2)2

Alexandria ALEX

Alex-ID: agm007338984 · Space group: Cm (#8)

Basic Information

Formula
Dy(H3Pt2)2
Alex-ID
agm007338984
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.19
ų
Cell a
5.3052
Å
Cell b
5.3052
Å
Cell c
5.2218
Å
α angle
76.77
°
β angle
76.77
°
γ angle
116.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(H3Pt2)2
Dy
1.00 · 9.1%
H
6.00 · 54.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.3157
eV/atom
Corrected total energy
-51.8668
eV
Raw total energy
-51.8668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_237_spg8

Decomposition

Dy(H3Pt)4 DyPt3 Pt

Computed at

2024-03-15 20:57:37.617078

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: agm007338984).

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 agm007338984
data_agm007338984
_cell_length_a     5.30519
_cell_length_b     5.30519
_cell_length_c     5.22185
_cell_angle_alpha  76.76861
_cell_angle_beta   76.76861
_cell_angle_gamma  116.66987
_cell_volume       118.19176
_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 0.92500 0.92500 0.07750 1.00000
  H1 H 0.44119 0.44119 0.86095 1.00000
  H2 H 0.51944 0.04258 0.82493 1.00000
  H3 H 0.11752 0.11752 0.59540 1.00000
  H4 H 0.33432 0.65521 0.36706 1.00000
  H5 H 0.04258 0.51944 0.82493 1.00000
  H6 H 0.65521 0.33432 0.36706 1.00000
  Pt1 Pt 0.31477 0.64064 0.03416 1.00000
  Pt2 Pt 0.83892 0.17021 0.50713 1.00000
  Pt3 Pt 0.64064 0.31477 0.03416 1.00000
  Pt4 Pt 0.17021 0.83892 0.50713 1.00000
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