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Dy6HPt8

Alexandria ALEX

Alex-ID: agm072964302 · Space group: P-1 (#2)

Basic Information

Formula
Dy6HPt8
Alex-ID
agm072964302
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.84
ų
Cell a
5.6979
Å
Cell b
7.4092
Å
Cell c
8.4269
Å
α angle
104.22
°
β angle
109.20
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6HPt8
Dy
6.00 · 40.0%
H
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-1.0841
eV/atom
Corrected total energy
-95.8282
eV
Raw total energy
-95.8282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_565_spg2

Decomposition

Dy3Pt5 Dy3Pt4 DyH3

Computed at

2024-10-06 11:29:58.386775

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: agm072964302).

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 agm072964302
data_agm072964302
_cell_length_a     5.69789
_cell_length_b     7.40924
_cell_length_c     8.42685
_cell_angle_alpha  104.22480
_cell_angle_beta   109.20050
_cell_angle_gamma  106.82413
_cell_volume       297.84005
_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 0.62952 0.63343 0.85428 1.00000
  Dy2 Dy 0.00449 0.26414 0.44452 1.00000
  Dy3 Dy 0.73748 0.09438 0.73814 1.00000
  Dy4 Dy 0.37048 0.36657 0.14572 1.00000
  Dy5 Dy 0.99551 0.73586 0.55548 1.00000
  Dy6 Dy 0.26252 0.90562 0.26186 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.77248 0.07239 0.07232 1.00000
  Pt2 Pt 0.22752 0.92761 0.92768 1.00000
  Pt3 Pt 0.89941 0.48410 0.14516 1.00000
  Pt4 Pt 0.42473 0.66717 0.47866 1.00000
  Pt5 Pt 0.70358 0.79700 0.24572 1.00000
  Pt6 Pt 0.10059 0.51590 0.85484 1.00000
  Pt7 Pt 0.57527 0.33283 0.52134 1.00000
  Pt8 Pt 0.29642 0.20300 0.75428 1.00000
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