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DyBeH6Pt

Alexandria ALEX

Alex-ID: agm007098505 · Space group: P-6m2 (#187)

Basic Information

Formula
DyBeH6Pt
Alex-ID
agm007098505
Elements
4
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
70.42
ų
Cell a
4.3280
Å
Cell b
4.3280
Å
Cell c
4.3408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBeH6Pt
Dy
1.00 · 11.1%
Be
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2244
eV/atom
Formation energy
-0.2579
eV/atom
Corrected total energy
-36.1776
eV
Raw total energy
-36.1776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

DyH3 H2 BePt

Computed at

2024-03-15 20:03:36.507711

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: agm007098505).

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 agm007098505
data_agm007098505
_cell_length_a     4.32797
_cell_length_b     4.32797
_cell_length_c     4.34081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       70.41567
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.33333 0.66667 0.50000 1.00000
  H1 H 0.48858 0.97715 0.21574 1.00000
  H2 H 0.02285 0.51142 0.78426 1.00000
  H3 H 0.48858 0.51142 0.78426 1.00000
  H4 H 0.48858 0.97715 0.78426 1.00000
  H5 H 0.48858 0.51142 0.21574 1.00000
  H6 H 0.02285 0.51142 0.21574 1.00000
  Pt1 Pt 0.66667 0.33333 0.50000 1.00000
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