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Dy2H5Pt2

Alexandria ALEX

Alex-ID: agm006345320 · Space group: C2/m (#12)

Basic Information

Formula
Dy2H5Pt2
Alex-ID
agm006345320
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.17
ų
Cell a
6.0738
Å
Cell b
6.0738
Å
Cell c
4.9304
Å
α angle
86.73
°
β angle
86.73
°
γ angle
35.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2H5Pt2
Dy
2.00 · 22.2%
H
5.00 · 55.6%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.6575
eV/atom
Corrected total energy
-43.4997
eV
Raw total energy
-43.4997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_245_spg12

Decomposition

DyH3Pt DyH3 DyPt3

Computed at

2024-02-24 13:42:59

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: agm006345320).

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 agm006345320
data_agm006345320
_cell_length_a     6.07377
_cell_length_b     6.07377
_cell_length_c     4.93045
_cell_angle_alpha  86.72548
_cell_angle_beta   86.72548
_cell_angle_gamma  35.01034
_cell_volume       104.16604
_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 0.07953 0.19050 0.75658 1.00000
  Dy2 Dy 0.80950 0.92047 0.24342 1.00000
  H1 H 0.24517 0.35620 0.47614 1.00000
  H2 H 0.64380 0.75483 0.52386 1.00000
  H3 H 0.03957 0.15042 0.26187 1.00000
  H4 H 0.84958 0.96043 0.73813 1.00000
  H5 H 0.44467 0.55533 0.00000 1.00000
  Pt1 Pt 0.35448 0.46535 0.71952 1.00000
  Pt2 Pt 0.53465 0.64552 0.28048 1.00000
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