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DyH7Pt5

Alexandria ALEX

Alex-ID: agm007348798 · Space group: P1 (#1)

Basic Information

Formula
DyH7Pt5
Alex-ID
agm007348798
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.35
ų
Cell a
5.5307
Å
Cell b
5.4661
Å
Cell c
5.1059
Å
α angle
70.83
°
β angle
108.09
°
γ angle
110.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH7Pt5
Dy
1.00 · 7.7%
H
7.00 · 53.8%
Pt
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.3035
eV/atom
Corrected total energy
-61.6677
eV
Raw total energy
-61.6677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1952
eV
DOS at Fermi level
1.2076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_348_spg1

Decomposition

Dy(H3Pt)4 DyPt3 Pt

Computed at

2024-03-16 01:48:40.103954

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: agm007348798).

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 agm007348798
data_agm007348798
_cell_length_a     5.53074
_cell_length_b     5.46612
_cell_length_c     5.10589
_cell_angle_alpha  70.82576
_cell_angle_beta   108.09384
_cell_angle_gamma  110.26608
_cell_volume       133.35410
_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 0.96481 0.85194 0.83651 1.00000
  H1 H 0.95226 0.47861 0.22684 1.00000
  H2 H 0.83214 0.35775 0.88474 1.00000
  H3 H 0.30073 0.05153 0.21069 1.00000
  H4 H 0.83929 0.96686 0.21871 1.00000
  H5 H 0.56921 0.50450 0.99918 1.00000
  H6 H 0.44780 0.98462 0.90273 1.00000
  H7 H 0.67182 0.14921 0.51131 1.00000
  Pt1 Pt 0.43646 0.36952 0.70208 1.00000
  Pt2 Pt 0.10725 0.26331 0.18411 1.00000
  Pt3 Pt 0.93721 0.42896 0.57229 1.00000
  Pt4 Pt 0.39450 0.88219 0.56570 1.00000
  Pt5 Pt 0.54653 0.71102 0.18510 1.00000
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