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Ba2DyH6

Alexandria ALEX

Alex-ID: agm006507983 · Space group: Immm (#71)

Basic Information

Formula
Ba2DyH6
Alex-ID
agm006507983
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
150.75
ų
Cell a
7.1422
Å
Cell b
7.1422
Å
Cell c
7.1422
Å
α angle
147.10
°
β angle
129.71
°
γ angle
61.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2DyH6
Ba
2.00 · 22.2%
Dy
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.5776
eV/atom
Corrected total energy
-33.0861
eV
Raw total energy
-33.0861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_341_spg2

Decomposition

DyH2 BaH2

Computed at

2024-02-28 06:15:19.056557

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: agm006507983).

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 agm006507983
data_agm006507983
_cell_length_a     7.14218
_cell_length_b     7.14218
_cell_length_c     7.14218
_cell_angle_alpha  147.10425
_cell_angle_beta   129.70973
_cell_angle_gamma  61.40870
_cell_volume       150.75181
_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
  Ba1 Ba 0.66162 0.16162 0.50000 1.00000
  Ba2 Ba 0.33838 0.83838 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  H1 H 0.36685 0.64746 0.71939 1.00000
  H2 H 0.07193 0.35254 0.71939 1.00000
  H3 H 0.63315 0.35254 0.28061 1.00000
  H4 H 0.19728 0.00000 0.19728 1.00000
  H5 H 0.92807 0.64746 0.28061 1.00000
  H6 H 0.80272 0.00000 0.80272 1.00000
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