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Dy2HPt16

Alexandria ALEX

Alex-ID: agm006380906 · Space group: R3m (#160)

Basic Information

Formula
Dy2HPt16
Alex-ID
agm006380906
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
303.42
ų
Cell a
6.8352
Å
Cell b
6.8352
Å
Cell c
6.8352
Å
α angle
78.88
°
β angle
78.88
°
γ angle
78.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2HPt16
Dy
2.00 · 10.5%
H
1.00 · 5.3%
Pt
16.00 · 84.2%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.3302
eV/atom
Corrected total energy
-116.1297
eV
Raw total energy
-116.1297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5656
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C16_17_spg1

Decomposition

Dy(H3Pt)4 DyPt3 Pt

Computed at

2024-02-25 07:42:47

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: agm006380906).

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 agm006380906
data_agm006380906
_cell_length_a     6.83515
_cell_length_b     6.83515
_cell_length_c     6.83515
_cell_angle_alpha  78.88359
_cell_angle_beta   78.88359
_cell_angle_gamma  78.88359
_cell_volume       303.41991
_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 0.32661 0.32661 0.32661 1.00000
  Dy2 Dy 0.65546 0.65546 0.65546 1.00000
  H1 H 0.14461 0.14461 0.14461 1.00000
  Pt1 Pt 0.99056 0.32515 0.66100 1.00000
  Pt2 Pt 0.66100 0.99056 0.32515 1.00000
  Pt3 Pt 0.32515 0.66100 0.99056 1.00000
  Pt4 Pt 0.32515 0.99056 0.66100 1.00000
  Pt5 Pt 0.66100 0.32515 0.99056 1.00000
  Pt6 Pt 0.99056 0.66100 0.32515 1.00000
  Pt7 Pt 0.24670 0.61261 0.61261 1.00000
  Pt8 Pt 0.61261 0.24670 0.61261 1.00000
  Pt9 Pt 0.61261 0.61261 0.24670 1.00000
  Pt10 Pt 0.91297 0.28118 0.28118 1.00000
  Pt11 Pt 0.28118 0.91297 0.28118 1.00000
  Pt12 Pt 0.28118 0.28118 0.91297 1.00000
  Pt13 Pt 0.59987 0.94092 0.94092 1.00000
  Pt14 Pt 0.94092 0.59987 0.94092 1.00000
  Pt15 Pt 0.94092 0.94092 0.59987 1.00000
  Pt16 Pt 0.99082 0.99082 0.99082 1.00000
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