Navigation

HEAS Data Platform · Materials Science Database

Dy(HPt2)3

Alexandria ALEX

Alex-ID: agm007333968 · Space group: P1 (#1)

Basic Information

Formula
Dy(HPt2)3
Alex-ID
agm007333968
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.05
ų
Cell a
4.9970
Å
Cell b
5.1121
Å
Cell c
5.3121
Å
α angle
97.69
°
β angle
94.27
°
γ angle
103.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(HPt2)3
Dy
1.00 · 10.0%
H
3.00 · 30.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.3526
eV/atom
Corrected total energy
-54.3773
eV
Raw total energy
-54.3773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1155
eV
DOS at Fermi level
4.6658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_841_spg148

Decomposition

Dy(H3Pt)4 DyPt3 Pt

Computed at

2024-03-05 10:05:13.828290

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: agm007333968).

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 agm007333968
data_agm007333968
_cell_length_a     4.99702
_cell_length_b     5.11207
_cell_length_c     5.31213
_cell_angle_alpha  97.68636
_cell_angle_beta   94.26693
_cell_angle_gamma  103.37321
_cell_volume       130.04976
_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 0.26739 0.13766 0.75622 1.00000
  H1 H 0.26322 0.64209 0.76626 1.00000
  H2 H 0.79730 0.21057 0.73218 1.00000
  H3 H 0.09920 0.16452 0.16425 1.00000
  Pt1 Pt 0.38796 0.42762 0.32782 1.00000
  Pt2 Pt 0.81891 0.32278 0.07260 1.00000
  Pt3 Pt 0.14992 0.84287 0.21060 1.00000
  Pt4 Pt 0.68872 0.95954 0.44707 1.00000
  Pt5 Pt 0.92930 0.54032 0.59743 1.00000
  Pt6 Pt 0.59810 0.75203 0.92556 1.00000
Get direct link