Navigation

HEAS Data Platform · Materials Science Database

Dy2(HfH3)3

Alexandria ALEX

Alex-ID: agm006205669 · Space group: P-1 (#2)

Basic Information

Formula
Dy2(HfH3)3
Alex-ID
agm006205669
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.49
ų
Cell a
4.7067
Å
Cell b
6.1746
Å
Cell c
6.9966
Å
α angle
125.89
°
β angle
90.33
°
γ angle
112.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2(HfH3)3
Dy
2.00 · 14.3%
Hf
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2649
eV/atom
Formation energy
-0.3898
eV/atom
Corrected total energy
-73.6833
eV
Raw total energy
-73.6833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_427_spg166

Decomposition

Hf2H3 Hf4H7 DyH2

Computed at

2024-02-01 21:26:32

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: agm006205669).

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 agm006205669
data_agm006205669
_cell_length_a     4.70673
_cell_length_b     6.17458
_cell_length_c     6.99656
_cell_angle_alpha  125.89496
_cell_angle_beta   90.33345
_cell_angle_gamma  112.11188
_cell_volume       145.48864
_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 0.19683 0.39094 0.64068 1.00000
  Dy2 Dy 0.80287 0.60908 0.35936 1.00000
  Hf1 Hf 0.44030 0.89667 0.23410 1.00000
  Hf2 Hf 0.99951 0.99998 0.00001 1.00000
  Hf3 Hf 0.55939 0.10335 0.76593 1.00000
  H1 H 0.99145 0.92009 0.26476 1.00000
  H2 H 0.87055 0.24234 0.31562 1.00000
  H3 H 0.50213 0.99985 0.99995 1.00000
  H4 H 0.12939 0.75797 0.68484 1.00000
  H5 H 0.62155 0.74563 0.68144 1.00000
  H6 H 0.37808 0.25402 0.31809 1.00000
  H7 H 0.00829 0.07998 0.73537 1.00000
  H8 H 0.99988 0.50020 0.99965 1.00000
  H9 H 0.49977 0.49989 0.00020 1.00000
Get direct link