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Dy6TiH8

Alexandria ALEX

Alex-ID: agm072495565 · Space group: R-3 (#148)

Basic Information

Formula
Dy6TiH8
Alex-ID
agm072495565
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
230.31
ų
Cell a
6.2519
Å
Cell b
6.2519
Å
Cell c
6.2519
Å
α angle
100.50
°
β angle
100.50
°
γ angle
100.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6TiH8
Dy
6.00 · 40.0%
Ti
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.4943
eV/atom
Corrected total energy
-68.8495
eV
Raw total energy
-68.8495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
3.9601
Total magnetisation
1.9918
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Dy Ti DyH2

Computed at

2024-10-06 10:33:08.213727

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: agm072495565).

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 agm072495565
data_agm072495565
_cell_length_a     6.25195
_cell_length_b     6.25195
_cell_length_c     6.25195
_cell_angle_alpha  100.49936
_cell_angle_beta   100.49936
_cell_angle_gamma  100.49936
_cell_volume       230.31462
_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 0.44010 0.85984 0.71717 1.00000
  Dy2 Dy 0.85984 0.71717 0.44010 1.00000
  Dy3 Dy 0.71717 0.44010 0.85984 1.00000
  Dy4 Dy 0.55990 0.14016 0.28283 1.00000
  Dy5 Dy 0.14016 0.28283 0.55990 1.00000
  Dy6 Dy 0.28283 0.55990 0.14016 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77013 0.77013 0.77013 1.00000
  H2 H 0.22987 0.22987 0.22987 1.00000
  H3 H 0.81900 0.39605 0.53421 1.00000
  H4 H 0.39605 0.53421 0.81900 1.00000
  H5 H 0.53421 0.81900 0.39605 1.00000
  H6 H 0.18100 0.60395 0.46579 1.00000
  H7 H 0.60395 0.46579 0.18100 1.00000
  H8 H 0.46579 0.18100 0.60395 1.00000
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